(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

C35H46O6 — CID 162938064

IUPAC(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
SMILESCCO[C@@H]1[C@H](O)C2=C(OC1(C)C)[C@]1(C(=O)c3ccccc3)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C35H46O6/c1-10-40-30-26(36)25-28(38)34(19-18-22(4)5)20-24(17-16-21(2)3)32(6,7)35(31(34)39,29(25)41-33(30,8)9)27(37)23-14-12-11-13-15-23/h11-16,18,24,26,30,36H,10,17,19-20H2,1-9H3/t24-,26-,30-,34+,35-/m1/s1
InChIKeyDFWYJVDNEJQKSY-RLVFDLNVSA-N
MW562.75 g/mol
LogP6.58
Rot. Bonds8

About (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione (PubChem CID 162938064) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione.

Molecular Properties

Compound Name(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
PubChem CID162938064
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
SMILESCCO[C@@H]1[C@H](O)C2=C(OC1(C)C)[C@]1(C(=O)c3ccccc3)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C35H46O6/c1-10-40-30-26(36)25-28(38)34(19-18-22(4)5)20-24(17-16-21(2)3)32(6,7)35(31(34)39,29(25)41-33(30,8)9)27(37)23-14-12-11-13-15-23/h11-16,18,24,26,30,36H,10,17,19-20H2,1-9H3/t24-,26-,30-,34+,35-/m1/s1
InChIKeyDFWYJVDNEJQKSY-RLVFDLNVSA-N
XLogP6.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione with MolForge

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Related Compounds

1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162141523
(1R,4S,8R,10R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 162805218
(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908
(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041
(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 134815854
1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodecane-7,12-dione
CID 163104219
(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
CID 132566082
[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate
CID 155536459
(1S,3S,8R,10R)-8-benzoyl-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162942321
(3S)-8-benzoyl-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 86765189
(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129927
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
CID 163192559

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The IUPAC name of (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione (CID 162938064) is (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione.
What is the SMILES notation for (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The canonical SMILES for (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione is CCO[C@@H]1[C@H](O)C2=C(OC1(C)C)[C@]1(C(=O)c3ccccc3)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O.
What is the InChIKey of (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The InChIKey is DFWYJVDNEJQKSY-RLVFDLNVSA-N. The full InChI is InChI=1S/C35H46O6/c1-10-40-30-26(36)25-28(38)34(19-18-22(4)5)20-24(17-16-21(2)3)32(6,7)35(31(34)39,29(25)41-33(30,8)9)27(37)23-14-12-11-13-15-23/h11-16,18,24,26,30,36H,10,17,19-20H2,1-9H3/t24-,26-,30-,34+,35-/m1/s1.
What are the key properties of (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione has a molecular weight of 562.75 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione is sourced from PubChem (CID 162938064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).