(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C15H24O2 — CID 154496090

IUPAC(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1=C[C@@H]2[C@H](CC1=O)[C@@H](C)C[C@H](O)[C@@H]2C(C)C
InChIInChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m0/s1
InChIKeyKLDSZMWMGCWFKH-STPMZVSXSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds1

About (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 154496090) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID154496090
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1=C[C@@H]2[C@H](CC1=O)[C@@H](C)C[C@H](O)[C@@H]2C(C)C
InChIInChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m0/s1
InChIKeyKLDSZMWMGCWFKH-STPMZVSXSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

Analyze (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 154496090) is (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CC1=C[C@@H]2[C@H](CC1=O)[C@@H](C)C[C@H](O)[C@@H]2C(C)C.
What is the InChIKey of (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is KLDSZMWMGCWFKH-STPMZVSXSA-N. The full InChI is InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m0/s1.
What are the key properties of (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 154496090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).