1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone

C15H24O2 — CID 139087999

IUPAC1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
SMILESC=C1C[C@@H](O)[C@H](C(C)C)[C@@H]2[C@@H]1CC[C@H]2C(C)=O
InChIInChI=1S/C15H24O2/c1-8(2)14-13(17)7-9(3)11-5-6-12(10(4)16)15(11)14/h8,11-15,17H,3,5-7H2,1-2,4H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyPJKDZBIZDKARAM-QKGCVVFFSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds2

About 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone

1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone (PubChem CID 139087999) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
PubChem CID139087999
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
SMILESC=C1C[C@@H](O)[C@H](C(C)C)[C@@H]2[C@@H]1CC[C@H]2C(C)=O
InChIInChI=1S/C15H24O2/c1-8(2)14-13(17)7-9(3)11-5-6-12(10(4)16)15(11)14/h8,11-15,17H,3,5-7H2,1-2,4H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyPJKDZBIZDKARAM-QKGCVVFFSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone?
The IUPAC name of 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone (CID 139087999) is 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone?
The canonical SMILES for 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone is C=C1C[C@@H](O)[C@H](C(C)C)[C@@H]2[C@@H]1CC[C@H]2C(C)=O.
What is the InChIKey of 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone?
The InChIKey is PJKDZBIZDKARAM-QKGCVVFFSA-N. The full InChI is InChI=1S/C15H24O2/c1-8(2)14-13(17)7-9(3)11-5-6-12(10(4)16)15(11)14/h8,11-15,17H,3,5-7H2,1-2,4H3/t11-,12+,13-,14+,15-/m1/s1.
What are the key properties of 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone?
1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone has a molecular weight of 236.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,6R,7R,7aS)-6-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 139087999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).