(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C15H24O2 — CID 162994634

IUPAC(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC=C(C)[C@H]1CC[C@]2(O)[C@H](C)CC(=O)[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H24O2/c1-9(2)12-5-6-15(17)10(3)7-14(16)11(4)13(15)8-12/h10-13,17H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15+/m1/s1
InChIKeyVSXHIFIYRCPZCR-KDBYPZKRSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 162994634) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID162994634
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC=C(C)[C@H]1CC[C@]2(O)[C@H](C)CC(=O)[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H24O2/c1-9(2)12-5-6-15(17)10(3)7-14(16)11(4)13(15)8-12/h10-13,17H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15+/m1/s1
InChIKeyVSXHIFIYRCPZCR-KDBYPZKRSA-N
XLogP2.95
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 ≤ 52.95
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 (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 162994634) is (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is C=C(C)[C@H]1CC[C@]2(O)[C@H](C)CC(=O)[C@@H](C)[C@H]2C1.
What is the InChIKey of (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is VSXHIFIYRCPZCR-KDBYPZKRSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)12-5-6-15(17)10(3)7-14(16)11(4)13(15)8-12/h10-13,17H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15+/m1/s1.
What are the key properties of (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 162994634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).