(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide

C20H20ClO6P — CID 102291283

IUPAC(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OP(=O)(c4ccccc4)O[C@@H]3c3ccc(Cl)cc3)[C@H]2O1
InChIInChI=1S/C20H20ClO6P/c1-20(2)24-18-17-16(23-19(18)25-20)15(12-8-10-13(21)11-9-12)26-28(22,27-17)14-6-4-3-5-7-14/h3-11,15-19H,1-2H3/t15-,16-,17+,18-,19-,28?/m1/s1
InChIKeyLWBVQZUSDYHNIS-SHROLXDSSA-N
MW422.80 g/mol
LogP4.19
Rot. Bonds2

About (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide

(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide (PubChem CID 102291283) has the molecular formula C20H20ClO6P and a molecular weight of 422.80 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
PubChem CID102291283
Molecular FormulaC20H20ClO6P
Molecular Weight422.80 g/mol
Exact Mass422.07
IUPAC Name(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OP(=O)(c4ccccc4)O[C@@H]3c3ccc(Cl)cc3)[C@H]2O1
InChIInChI=1S/C20H20ClO6P/c1-20(2)24-18-17-16(23-19(18)25-20)15(12-8-10-13(21)11-9-12)26-28(22,27-17)14-6-4-3-5-7-14/h3-11,15-19H,1-2H3/t15-,16-,17+,18-,19-,28?/m1/s1
InChIKeyLWBVQZUSDYHNIS-SHROLXDSSA-N
XLogP4.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide with MolForge

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Related Compounds

(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188812
(1S,2R,6R,8R,9R,11S)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188250
[(1R,2S,6S,8R,9S,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 129440626
(1S,2R,6S,8R,9S)-N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11888664
[(1S,2R,6R,8S,9R,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 135016015
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide
CID 134972878
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione
CID 508369
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol
CID 131882990
(1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 102010840

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The IUPAC name of (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide (CID 102291283) is (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide.
What is the SMILES notation for (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The canonical SMILES for (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide is CC1(C)O[C@H]2O[C@H]3[C@H](OP(=O)(c4ccccc4)O[C@@H]3c3ccc(Cl)cc3)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The InChIKey is LWBVQZUSDYHNIS-SHROLXDSSA-N. The full InChI is InChI=1S/C20H20ClO6P/c1-20(2)24-18-17-16(23-19(18)25-20)15(12-8-10-13(21)11-9-12)26-28(22,27-17)14-6-4-3-5-7-14/h3-11,15-19H,1-2H3/t15-,16-,17+,18-,19-,28?/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide has a molecular weight of 422.80 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide is sourced from PubChem (CID 102291283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).