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

C15H22O2 — CID 10585783

IUPAC(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)C1=C2C[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@H](C)CC1
InChIInChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3/t9-,10-,13+,15+/m1/s1
InChIKeyFADWFQYYMOXRJB-NRWDQBFYSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds1

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

(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 10585783) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID10585783
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)C1=C2C[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@H](C)CC1
InChIInChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3/t9-,10-,13+,15+/m1/s1
InChIKeyFADWFQYYMOXRJB-NRWDQBFYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 10585783) is (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one is C=C(C)C1=C2C[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@H](C)CC1.
What is the InChIKey of (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is FADWFQYYMOXRJB-NRWDQBFYSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3/t9-,10-,13+,15+/m1/s1.
What are the key properties of (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10585783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).