[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane

C69H118O18P4 — CID 159405321

IUPAC[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane
SMILESC1CCOC1.C=C1C[C@H](c2c(OP(=O)(OCC)OCC)cc(C(C)(C)CCCCCC)cc2OP(=O)(OCC)OCC)[C@@H]2C[C@H]1C2(C)C.CCCCCCC(C)(C)c1cc(OP(=O)(OCC)OCC)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OP(=O)(OCC)OCC)c1
InChIInChI=1S/C33H56O8P2.C32H54O9P2.C4H8O/c1-11-16-17-18-19-32(7,8)25-21-29(40-42(34,36-12-2)37-13-3)31(26-20-24(6)27-23-28(26)33(27,9)10)30(22-25)41-43(35,38-14-4)39-15-5;1-10-15-16-17-18-31(6,7)23-19-28(40-42(34,36-11-2)37-12-3)30(24-21-27(33)26-22-25(24)32(26,8)9)29(20-23)41-43(35,38-13-4)39-14-5;1-2-4-5-3-1/h21-22,26-28H,6,11-20,23H2,1-5,7-10H3;19-20,24-26H,10-18,21-22H2,1-9H3;1-4H2/t26-,27+,28-;24-,25-,26+;/m00./s1
InChIKeyLNWNPYGLLDUIBU-VALBOAAVSA-N
MW1359.58 g/mol
LogP21.33
Rot. Bonds38

About [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane

[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane (PubChem CID 159405321) has the molecular formula C69H118O18P4 and a molecular weight of 1359.58 g/mol. Its IUPAC name is [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane.

Molecular Properties

Compound Name[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane
PubChem CID159405321
Molecular FormulaC69H118O18P4
Molecular Weight1359.58 g/mol
Exact Mass1358.73
IUPAC Name[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane
SMILESC1CCOC1.C=C1C[C@H](c2c(OP(=O)(OCC)OCC)cc(C(C)(C)CCCCCC)cc2OP(=O)(OCC)OCC)[C@@H]2C[C@H]1C2(C)C.CCCCCCC(C)(C)c1cc(OP(=O)(OCC)OCC)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OP(=O)(OCC)OCC)c1
InChIInChI=1S/C33H56O8P2.C32H54O9P2.C4H8O/c1-11-16-17-18-19-32(7,8)25-21-29(40-42(34,36-12-2)37-13-3)31(26-20-24(6)27-23-28(26)33(27,9)10)30(22-25)41-43(35,38-14-4)39-15-5;1-10-15-16-17-18-31(6,7)23-19-28(40-42(34,36-11-2)37-12-3)30(24-21-27(33)26-22-25(24)32(26,8)9)29(20-23)41-43(35,38-13-4)39-14-5;1-2-4-5-3-1/h21-22,26-28H,6,11-20,23H2,1-5,7-10H3;19-20,24-26H,10-18,21-22H2,1-9H3;1-4H2/t26-,27+,28-;24-,25-,26+;/m00./s1
InChIKeyLNWNPYGLLDUIBU-VALBOAAVSA-N
XLogP21.33
TPSA205.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.58
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane with MolForge

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Related Compounds

(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate
CID 10720372
4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 91330382
(E)-4-[2-[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 59984298
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid
CID 118620286
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 11246164
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
[(1R,4R,5R)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
CID 15614380
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646

Frequently Asked Questions

What is the IUPAC name of [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane?
The IUPAC name of [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane (CID 159405321) is [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane.
What is the SMILES notation for [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane?
The canonical SMILES for [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane is C1CCOC1.C=C1C[C@H](c2c(OP(=O)(OCC)OCC)cc(C(C)(C)CCCCCC)cc2OP(=O)(OCC)OCC)[C@@H]2C[C@H]1C2(C)C.CCCCCCC(C)(C)c1cc(OP(=O)(OCC)OCC)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OP(=O)(OCC)OCC)c1.
What is the InChIKey of [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane?
The InChIKey is LNWNPYGLLDUIBU-VALBOAAVSA-N. The full InChI is InChI=1S/C33H56O8P2.C32H54O9P2.C4H8O/c1-11-16-17-18-19-32(7,8)25-21-29(40-42(34,36-12-2)37-13-3)31(26-20-24(6)27-23-28(26)33(27,9)10)30(22-25)41-43(35,38-14-4)39-15-5;1-10-15-16-17-18-31(6,7)23-19-28(40-42(34,36-11-2)37-12-3)30(24-21-27(33)26-22-25(24)32(26,8)9)29(20-23)41-43(35,38-13-4)39-14-5;1-2-4-5-3-1/h21-22,26-28H,6,11-20,23H2,1-5,7-10H3;19-20,24-26H,10-18,21-22H2,1-9H3;1-4H2/t26-,27+,28-;24-,25-,26+;/m00./s1.
What are the key properties of [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane?
[3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane has a molecular weight of 1359.58 g/mol, XLogP of 21.33, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-diethoxyphosphoryloxy-2-[(1S,2S,5R)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;[3-diethoxyphosphoryloxy-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenyl] diethyl phosphate;oxolane is sourced from PubChem (CID 159405321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).