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

C18H24O2S — CID 164781577

IUPAC(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CCC(Sc3ccccc3)C[C@@]12O
InChIInChI=1S/C18H24O2S/c1-13-16(19)9-11-17(2)10-8-15(12-18(13,17)20)21-14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3/t13-,15?,17+,18+/m0/s1
InChIKeyDSDWXKYQAGWEJZ-PNZZAUQMSA-N
MW304.45 g/mol
LogP4.07
Rot. Bonds2

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

(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 164781577) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID164781577
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CCC(Sc3ccccc3)C[C@@]12O
InChIInChI=1S/C18H24O2S/c1-13-16(19)9-11-17(2)10-8-15(12-18(13,17)20)21-14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3/t13-,15?,17+,18+/m0/s1
InChIKeyDSDWXKYQAGWEJZ-PNZZAUQMSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 164781577) is (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is C[C@H]1C(=O)CC[C@@]2(C)CCC(Sc3ccccc3)C[C@@]12O.
What is the InChIKey of (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is DSDWXKYQAGWEJZ-PNZZAUQMSA-N. The full InChI is InChI=1S/C18H24O2S/c1-13-16(19)9-11-17(2)10-8-15(12-18(13,17)20)21-14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3/t13-,15?,17+,18+/m0/s1.
What are the key properties of (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 304.45 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 164781577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).