[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate

C32H60O3 — CID 46837458

IUPAC[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC[C@@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C32H60O3/c1-7-8-9-10-11-12-13-14-15-17-29(33)35-25-21-26(2)18-19-28-31(5)23-16-22-30(3,4)27(31)20-24-32(28,6)34/h26-28,34H,7-25H2,1-6H3/t26-,27-,28+,31-,32+/m0/s1
InChIKeyLGASVKVEKQBJHK-OLNQLETPSA-N
MW492.83 g/mol
LogP9.25
Rot. Bonds16

About [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate

[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate (PubChem CID 46837458) has the molecular formula C32H60O3 and a molecular weight of 492.83 g/mol. Its IUPAC name is [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate.

Molecular Properties

Compound Name[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate
PubChem CID46837458
Molecular FormulaC32H60O3
Molecular Weight492.83 g/mol
Exact Mass492.45
IUPAC Name[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC[C@@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C32H60O3/c1-7-8-9-10-11-12-13-14-15-17-29(33)35-25-21-26(2)18-19-28-31(5)23-16-22-30(3,4)27(31)20-24-32(28,6)34/h26-28,34H,7-25H2,1-6H3/t26-,27-,28+,31-,32+/m0/s1
InChIKeyLGASVKVEKQBJHK-OLNQLETPSA-N
XLogP9.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate?
The IUPAC name of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate (CID 46837458) is [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate.
What is the SMILES notation for [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate?
The canonical SMILES for [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate is CCCCCCCCCCCC(=O)OCC[C@@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate?
The InChIKey is LGASVKVEKQBJHK-OLNQLETPSA-N. The full InChI is InChI=1S/C32H60O3/c1-7-8-9-10-11-12-13-14-15-17-29(33)35-25-21-26(2)18-19-28-31(5)23-16-22-30(3,4)27(31)20-24-32(28,6)34/h26-28,34H,7-25H2,1-6H3/t26-,27-,28+,31-,32+/m0/s1.
What are the key properties of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate?
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate has a molecular weight of 492.83 g/mol, XLogP of 9.25, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate is sourced from PubChem (CID 46837458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).