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

C19H30O3 — CID 67820620

IUPAC(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-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/[C@@H](O)CC(C)(C)CCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C19H30O3/c1-5-8-19(3,4)11-13(20)6-7-14-15-9-12(2)18(22)16(15)10-17(14)21/h6-7,13-17,20-21H,2,5,8-11H2,1,3-4H3/b7-6+/t13-,14+,15+,16+,17-/m1/s1
InChIKeyHKPKUGVVBGVUIP-DLXMYCLXSA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds6

About (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-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,3S)-3-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 67820620) 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,3S)-3-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,3S)-3-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID67820620
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-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/[C@@H](O)CC(C)(C)CCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C19H30O3/c1-5-8-19(3,4)11-13(20)6-7-14-15-9-12(2)18(22)16(15)10-17(14)21/h6-7,13-17,20-21H,2,5,8-11H2,1,3-4H3/b7-6+/t13-,14+,15+,16+,17-/m1/s1
InChIKeyHKPKUGVVBGVUIP-DLXMYCLXSA-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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Related Compounds

(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56974771
(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 57273357
(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 57041276
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586483
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-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,3S)-3-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 67820620) is (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-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,3S)-3-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,3S)-3-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/[C@@H](O)CC(C)(C)CCC)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is HKPKUGVVBGVUIP-DLXMYCLXSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-8-19(3,4)11-13(20)6-7-14-15-9-12(2)18(22)16(15)10-17(14)21/h6-7,13-17,20-21H,2,5,8-11H2,1,3-4H3/b7-6+/t13-,14+,15+,16+,17-/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-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,3S)-3-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,3S)-3-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 67820620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).