(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H24O3 — CID 10956774

IUPAC(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C17H24O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h6-7,11-12,14-17,19-20H,5,8-10H2,1-2H3/b7-6+/t11?,12-,14+,15-,16+,17+/m0/s1
InChIKeyXWINTIYZNFKOSA-AANZCWCHSA-N
MW276.38 g/mol
LogP1.93
Rot. Bonds4

About (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 10956774) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID10956774
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C17H24O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h6-7,11-12,14-17,19-20H,5,8-10H2,1-2H3/b7-6+/t11?,12-,14+,15-,16+,17+/m0/s1
InChIKeyXWINTIYZNFKOSA-AANZCWCHSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 10956774) is (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O.
What is the InChIKey of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is XWINTIYZNFKOSA-AANZCWCHSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h6-7,11-12,14-17,19-20H,5,8-10H2,1-2H3/b7-6+/t11?,12-,14+,15-,16+,17+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 276.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 10956774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).