(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one

C22H32O2S — CID 11057511

IUPAC(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one
SMILESC[C@H]1C(=O)OC2(CCCCCCCCCCC2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H32O2S/c1-18-20(25-19-14-10-9-11-15-19)22(24-21(18)23)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15,18,20H,2-8,12-13,16-17H2,1H3/t18-,20-/m1/s1
InChIKeyGJHUQXBKMZXBMX-UYAOXDASSA-N
MW360.56 g/mol
LogP6.38
Rot. Bonds2

About (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one

(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one (PubChem CID 11057511) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one
PubChem CID11057511
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one
SMILESC[C@H]1C(=O)OC2(CCCCCCCCCCC2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H32O2S/c1-18-20(25-19-14-10-9-11-15-19)22(24-21(18)23)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15,18,20H,2-8,12-13,16-17H2,1H3/t18-,20-/m1/s1
InChIKeyGJHUQXBKMZXBMX-UYAOXDASSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one (CID 11057511) is (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one is C[C@H]1C(=O)OC2(CCCCCCCCCCC2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one?
The InChIKey is GJHUQXBKMZXBMX-UYAOXDASSA-N. The full InChI is InChI=1S/C22H32O2S/c1-18-20(25-19-14-10-9-11-15-19)22(24-21(18)23)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15,18,20H,2-8,12-13,16-17H2,1H3/t18-,20-/m1/s1.
What are the key properties of (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one?
(3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one has a molecular weight of 360.56 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.11]hexadecan-2-one is sourced from PubChem (CID 11057511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).