[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate

C28H40O4 — CID 129012640

IUPAC[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)C[C@@H]2[C@H]1OC(=O)C1(C)CCCCC1)[C@@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H40O4/c1-16-14-28-17(2)11-20-22(26(20,3)4)19(24(28)30)12-18(15-29)13-21(28)23(16)32-25(31)27(5)9-7-6-8-10-27/h12,14,17,19-23,29H,6-11,13,15H2,1-5H3/t17-,19+,20-,21-,22-,23+,28-/m1/s1
InChIKeyAVVLTKODVZUEMR-WPHWFDNYSA-N
MW440.62 g/mol
LogP5.25
Rot. Bonds3

About [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate

[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate (PubChem CID 129012640) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate
PubChem CID129012640
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)C[C@@H]2[C@H]1OC(=O)C1(C)CCCCC1)[C@@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H40O4/c1-16-14-28-17(2)11-20-22(26(20,3)4)19(24(28)30)12-18(15-29)13-21(28)23(16)32-25(31)27(5)9-7-6-8-10-27/h12,14,17,19-23,29H,6-11,13,15H2,1-5H3/t17-,19+,20-,21-,22-,23+,28-/m1/s1
InChIKeyAVVLTKODVZUEMR-WPHWFDNYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate?
The IUPAC name of [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate (CID 129012640) is [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)C[C@@H]2[C@H]1OC(=O)C1(C)CCCCC1)[C@@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate?
The InChIKey is AVVLTKODVZUEMR-WPHWFDNYSA-N. The full InChI is InChI=1S/C28H40O4/c1-16-14-28-17(2)11-20-22(26(20,3)4)19(24(28)30)12-18(15-29)13-21(28)23(16)32-25(31)27(5)9-7-6-8-10-27/h12,14,17,19-23,29H,6-11,13,15H2,1-5H3/t17-,19+,20-,21-,22-,23+,28-/m1/s1.
What are the key properties of [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate?
[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate has a molecular weight of 440.62 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 129012640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).