[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate

C30H42O6 — CID 57411810

IUPAC[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCC1=C[C@]23C(=O)C(C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1=C(C)CCCC1(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H42O6/c1-15-9-8-10-27(4,5)21(15)26(34)36-25-16(2)13-29-17(3)11-20-22(28(20,6)7)19(24(29)33)12-18(14-31)23(32)30(25,29)35/h12-13,17,19-20,22-23,25,31-32,35H,8-11,14H2,1-7H3/t17-,19?,20-,22+,23-,25+,29+,30+/m1/s1
InChIKeyNRCZJZGHJMTXMO-ZEOIXLTDSA-N
MW498.66 g/mol
LogP3.89
Rot. Bonds3

About [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate

[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate (PubChem CID 57411810) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate
PubChem CID57411810
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCC1=C[C@]23C(=O)C(C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1=C(C)CCCC1(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H42O6/c1-15-9-8-10-27(4,5)21(15)26(34)36-25-16(2)13-29-17(3)11-20-22(28(20,6)7)19(24(29)33)12-18(14-31)23(32)30(25,29)35/h12-13,17,19-20,22-23,25,31-32,35H,8-11,14H2,1-7H3/t17-,19?,20-,22+,23-,25+,29+,30+/m1/s1
InChIKeyNRCZJZGHJMTXMO-ZEOIXLTDSA-N
XLogP3.89
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate?
The IUPAC name of [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate (CID 57411810) is [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate.
What is the SMILES notation for [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate?
The canonical SMILES for [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate is CC1=C[C@]23C(=O)C(C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1=C(C)CCCC1(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate?
The InChIKey is NRCZJZGHJMTXMO-ZEOIXLTDSA-N. The full InChI is InChI=1S/C30H42O6/c1-15-9-8-10-27(4,5)21(15)26(34)36-25-16(2)13-29-17(3)11-20-22(28(20,6)7)19(24(29)33)12-18(14-31)23(32)30(25,29)35/h12-13,17,19-20,22-23,25,31-32,35H,8-11,14H2,1-7H3/t17-,19?,20-,22+,23-,25+,29+,30+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate?
[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate has a molecular weight of 498.66 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 57411810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).