(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

C21H30O3S — CID 11132209

IUPAC(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESCOC1C(=O)C(Sc2ccccc2)CC2[C@H](C)CC[C@@H](C(C)C)C12O
InChIInChI=1S/C21H30O3S/c1-13(2)16-11-10-14(3)17-12-18(25-15-8-6-5-7-9-15)19(22)20(24-4)21(16,17)23/h5-9,13-14,16-18,20,23H,10-12H2,1-4H3/t14-,16+,17?,18?,20?,21?/m1/s1
InChIKeyBFNNTPJSBSODOK-NLFCBUBHSA-N
MW362.54 g/mol
LogP4.18
Rot. Bonds4

About (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (PubChem CID 11132209) has the molecular formula C21H30O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
PubChem CID11132209
Molecular FormulaC21H30O3S
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESCOC1C(=O)C(Sc2ccccc2)CC2[C@H](C)CC[C@@H](C(C)C)C12O
InChIInChI=1S/C21H30O3S/c1-13(2)16-11-10-14(3)17-12-18(25-15-8-6-5-7-9-15)19(22)20(24-4)21(16,17)23/h5-9,13-14,16-18,20,23H,10-12H2,1-4H3/t14-,16+,17?,18?,20?,21?/m1/s1
InChIKeyBFNNTPJSBSODOK-NLFCBUBHSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

8a-Hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 12678729
(1R,4aS,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781546
(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781577
(1R,4aS,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781642
methyl 1-hydroxy-4a-methyl-8-oxo-4-phenylsulfanyl-7-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 5249760
cis-(3S,5S)-3-hydroxy-3-[(1S)-1-hydroxy-2-phenylsulfanylethyl]-2,2-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 16082345

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The IUPAC name of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (CID 11132209) is (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.
What is the SMILES notation for (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The canonical SMILES for (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is COC1C(=O)C(Sc2ccccc2)CC2[C@H](C)CC[C@@H](C(C)C)C12O.
What is the InChIKey of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The InChIKey is BFNNTPJSBSODOK-NLFCBUBHSA-N. The full InChI is InChI=1S/C21H30O3S/c1-13(2)16-11-10-14(3)17-12-18(25-15-8-6-5-7-9-15)19(22)20(24-4)21(16,17)23/h5-9,13-14,16-18,20,23H,10-12H2,1-4H3/t14-,16+,17?,18?,20?,21?/m1/s1.
What are the key properties of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one has a molecular weight of 362.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is sourced from PubChem (CID 11132209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).