(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C19H30O3 — CID 57154773

IUPAC(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC=CCCC(C)(C)CCC(=O)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H30O3/c1-4-5-6-8-19(2,3)9-7-16(21)18-15-12-14(20)10-13(15)11-17(18)22/h4-5,13,15,17-18,22H,6-12H2,1-3H3/t13-,15-,17+,18+/m1/s1
InChIKeyAOSFXMOELCTJDL-WCZJQEMASA-N
MW306.45 g/mol
LogP3.69
Rot. Bonds7

About (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 57154773) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID57154773
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC=CCCC(C)(C)CCC(=O)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H30O3/c1-4-5-6-8-19(2,3)9-7-16(21)18-15-12-14(20)10-13(15)11-17(18)22/h4-5,13,15,17-18,22H,6-12H2,1-3H3/t13-,15-,17+,18+/m1/s1
InChIKeyAOSFXMOELCTJDL-WCZJQEMASA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,5R)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
CID 10591523
Phomalairdenone C
CID 21668643
(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
CID 23427036
Phomalairdenone A
CID 100996461
Chondrosterin E
CID 139583666
Phomalairdenone B
CID 139587889
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586481
(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
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276484
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 11140076
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13038035

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 57154773) is (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC=CCCC(C)(C)CCC(=O)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is AOSFXMOELCTJDL-WCZJQEMASA-N. The full InChI is InChI=1S/C19H30O3/c1-4-5-6-8-19(2,3)9-7-16(21)18-15-12-14(20)10-13(15)11-17(18)22/h4-5,13,15,17-18,22H,6-12H2,1-3H3/t13-,15-,17+,18+/m1/s1.
What are the key properties of (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 306.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 57154773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).