(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C20H30O3 — CID 22850284

IUPAC(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O)CCCCC=C(C)C)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C20H30O3/c1-13(2)7-5-4-6-8-15(21)9-10-16-17-11-14(3)20(23)18(17)12-19(16)22/h7,9-10,15-19,21-22H,3-6,8,11-12H2,1-2H3/b10-9+/t15-,16-,17-,18-,19+/m0/s1
InChIKeyRHQGRERSDDKVMP-NQQUCPGWSA-N
MW318.46 g/mol
LogP3.57
Rot. Bonds7

About (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 22850284) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID22850284
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O)CCCCC=C(C)C)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C20H30O3/c1-13(2)7-5-4-6-8-15(21)9-10-16-17-11-14(3)20(23)18(17)12-19(16)22/h7,9-10,15-19,21-22H,3-6,8,11-12H2,1-2H3/b10-9+/t15-,16-,17-,18-,19+/m0/s1
InChIKeyRHQGRERSDDKVMP-NQQUCPGWSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 22850284) is (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](/C=C/[C@@H](O)CCCCC=C(C)C)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is RHQGRERSDDKVMP-NQQUCPGWSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)7-5-4-6-8-15(21)9-10-16-17-11-14(3)20(23)18(17)12-19(16)22/h7,9-10,15-19,21-22H,3-6,8,11-12H2,1-2H3/b10-9+/t15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 22850284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).