(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane

C28H42O3S — CID 24741799

IUPAC(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane
SMILESC[C@@H]1CC[C@@H]([C@@H](CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CSc2ccccc2)C2(C1)OCCO2
InChIInChI=1S/C28H42O3S/c1-20-10-12-25(28(18-20)29-16-17-30-28)22(19-32-23-8-6-5-7-9-23)11-13-24-21(2)26(3)14-15-27(24,4)31-26/h5-9,20-22,24-25H,10-19H2,1-4H3/t20-,21-,22+,24-,25+,26+,27-/m1/s1
InChIKeyTVVNXLHITOKTJX-NQJZQNLSSA-N
MW458.71 g/mol
LogP6.95
Rot. Bonds7

About (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane

(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 24741799) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID24741799
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane
SMILESC[C@@H]1CC[C@@H]([C@@H](CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CSc2ccccc2)C2(C1)OCCO2
InChIInChI=1S/C28H42O3S/c1-20-10-12-25(28(18-20)29-16-17-30-28)22(19-32-23-8-6-5-7-9-23)11-13-24-21(2)26(3)14-15-27(24,4)31-26/h5-9,20-22,24-25H,10-19H2,1-4H3/t20-,21-,22+,24-,25+,26+,27-/m1/s1
InChIKeyTVVNXLHITOKTJX-NQJZQNLSSA-N
XLogP6.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane with MolForge

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Launch Full Analysis

Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 134979293
(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
CID 10893765
CID 11037993
CID 11037993
7-[1-Methyl-1-(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 11130119
(1R,2S,4S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptane
CID 21604583
(2R,4S)-4-(benzenesulfonyl)-2-[(6S,9R)-9-methyl-1,4-dioxaspiro[4.5]decan-6-yl]-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
CID 24741096
(6S,9R)-6-[(2R,4S)-4-(benzenesulfonyl)-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-9-methyl-1,4-dioxaspiro[4.5]decane
CID 24741097
(6S,9R)-6-[(4S)-4-(benzenesulfonyl)-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-1-en-2-yl]-9-methyl-1,4-dioxaspiro[4.5]decane
CID 24741692
(6S,9R)-9-methyl-6-[(2S)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane
CID 24741694
CID 102315886
CID 102315886

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane (CID 24741799) is (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane is C[C@@H]1CC[C@@H]([C@@H](CC[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CSc2ccccc2)C2(C1)OCCO2.
What is the InChIKey of (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is TVVNXLHITOKTJX-NQJZQNLSSA-N. The full InChI is InChI=1S/C28H42O3S/c1-20-10-12-25(28(18-20)29-16-17-30-28)22(19-32-23-8-6-5-7-9-23)11-13-24-21(2)26(3)14-15-27(24,4)31-26/h5-9,20-22,24-25H,10-19H2,1-4H3/t20-,21-,22+,24-,25+,26+,27-/m1/s1.
What are the key properties of (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane?
(6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 458.71 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-methyl-6-[(2R)-1-phenylsulfanyl-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 24741799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).