(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C23H30O3S — CID 135050509

IUPAC(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CCC[C@@H]2OC1CCCCO1
InChIInChI=1S/C23H30O3S/c1-23-14-13-20(24)18(16-27-17-8-3-2-4-9-17)19(23)10-7-11-21(23)26-22-12-5-6-15-25-22/h2-4,8-9,21-22H,5-7,10-16H2,1H3/t21-,22?,23-/m0/s1
InChIKeyAVNMNSDCIOUFPF-LIMDNCRJSA-N
MW386.56 g/mol
LogP5.54
Rot. Bonds5

About (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 135050509) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID135050509
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CCC[C@@H]2OC1CCCCO1
InChIInChI=1S/C23H30O3S/c1-23-14-13-20(24)18(16-27-17-8-3-2-4-9-17)19(23)10-7-11-21(23)26-22-12-5-6-15-25-22/h2-4,8-9,21-22H,5-7,10-16H2,1H3/t21-,22?,23-/m0/s1
InChIKeyAVNMNSDCIOUFPF-LIMDNCRJSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 134973489
(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione
CID 135020244
[5-(Benzenesulfonylmethyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 20340869
(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 22795986
[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 22795991
(4aS,5S)-1-(benzenesulfonylmethyl)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22799486
[(1S,8aS)-5-(benzenesulfonylmethyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 57225394
[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 70586004
(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 118291403
rac-(4aR,5S)-1-methyl-4a-phenyl-5-(tetrahydro-2H-pyran-2-yloxy)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
CID 118291405

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 135050509) is (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@]12CCC(=O)C(CSc3ccccc3)=C1CCC[C@@H]2OC1CCCCO1.
What is the InChIKey of (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is AVNMNSDCIOUFPF-LIMDNCRJSA-N. The full InChI is InChI=1S/C23H30O3S/c1-23-14-13-20(24)18(16-27-17-8-3-2-4-9-17)19(23)10-7-11-21(23)26-22-12-5-6-15-25-22/h2-4,8-9,21-22H,5-7,10-16H2,1H3/t21-,22?,23-/m0/s1.
What are the key properties of (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 386.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 135050509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).