(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C13H20O2 — CID 45276484

IUPAC(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CC[C@H]1C(=O)C[C@@H]2C[C@H](O)C[C@@H]21
InChIInChI=1S/C13H20O2/c1-8(2)3-4-11-12-7-10(14)5-9(12)6-13(11)15/h3,9-12,14H,4-7H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyFLEDBLANXFJGPP-YFKTTZPYSA-N
MW208.30 g/mol
LogP2.32
Rot. Bonds2

About (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 45276484) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID45276484
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CC[C@H]1C(=O)C[C@@H]2C[C@H](O)C[C@@H]21
InChIInChI=1S/C13H20O2/c1-8(2)3-4-11-12-7-10(14)5-9(12)6-13(11)15/h3,9-12,14H,4-7H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyFLEDBLANXFJGPP-YFKTTZPYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 90682016
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 45276484) is (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)=CC[C@H]1C(=O)C[C@@H]2C[C@H](O)C[C@@H]21.
What is the InChIKey of (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is FLEDBLANXFJGPP-YFKTTZPYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)3-4-11-12-7-10(14)5-9(12)6-13(11)15/h3,9-12,14H,4-7H2,1-2H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 45276484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).