[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate

C31H46O6 — CID 129158759

IUPAC[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C31H46O6/c1-18-16-30-20(3)14-19(2)27(4,5)22(23(30)32)15-21-17-35-28(6,7)37-25(21)31(30,34)24(18)36-26(33)29(8)12-10-9-11-13-29/h15-16,19-20,22,24-25,34H,9-14,17H2,1-8H3/t19-,20?,22+,24-,25+,30?,31+/m0/s1
InChIKeyAQDGCBVZZBTNLW-DRNBTLDRSA-N
MW514.70 g/mol
LogP5.52
Rot. Bonds2

About [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate

[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate (PubChem CID 129158759) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate
PubChem CID129158759
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C31H46O6/c1-18-16-30-20(3)14-19(2)27(4,5)22(23(30)32)15-21-17-35-28(6,7)37-25(21)31(30,34)24(18)36-26(33)29(8)12-10-9-11-13-29/h15-16,19-20,22,24-25,34H,9-14,17H2,1-8H3/t19-,20?,22+,24-,25+,30?,31+/m0/s1
InChIKeyAQDGCBVZZBTNLW-DRNBTLDRSA-N
XLogP5.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate?
The IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate (CID 129158759) is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)C(C)(C)[C@@H](C)CC3C.
What is the InChIKey of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate?
The InChIKey is AQDGCBVZZBTNLW-DRNBTLDRSA-N. The full InChI is InChI=1S/C31H46O6/c1-18-16-30-20(3)14-19(2)27(4,5)22(23(30)32)15-21-17-35-28(6,7)37-25(21)31(30,34)24(18)36-26(33)29(8)12-10-9-11-13-29/h15-16,19-20,22,24-25,34H,9-14,17H2,1-8H3/t19-,20?,22+,24-,25+,30?,31+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate?
[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate has a molecular weight of 514.70 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 129158759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).