(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C19H30O3 — CID 67820690

IUPAC(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/CC(O)C(C)(C)CCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C19H30O3/c1-5-9-19(3,4)17(21)8-6-7-13-14-10-12(2)18(22)15(14)11-16(13)20/h6-7,13-17,20-21H,2,5,8-11H2,1,3-4H3/b7-6+/t13-,14-,15-,16+,17?/m0/s1
InChIKeyQFOUVRPSBDTDDP-DKDMRNAASA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds6

About (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 67820690) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID67820690
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/CC(O)C(C)(C)CCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C19H30O3/c1-5-9-19(3,4)17(21)8-6-7-13-14-10-12(2)18(22)15(14)11-16(13)20/h6-7,13-17,20-21H,2,5,8-11H2,1,3-4H3/b7-6+/t13-,14-,15-,16+,17?/m0/s1
InChIKeyQFOUVRPSBDTDDP-DKDMRNAASA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 67820690) is (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](/C=C/CC(O)C(C)(C)CCC)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is QFOUVRPSBDTDDP-DKDMRNAASA-N. The full InChI is InChI=1S/C19H30O3/c1-5-9-19(3,4)17(21)8-6-7-13-14-10-12(2)18(22)15(14)11-16(13)20/h6-7,13-17,20-21H,2,5,8-11H2,1,3-4H3/b7-6+/t13-,14-,15-,16+,17?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 306.45 g/mol, XLogP of 3.26, 6 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-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 67820690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).