(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

C28H42O5S — CID 24741097

IUPAC(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
SMILESC[C@@H]1CC[C@@H]([C@H](C)C[C@@H]([C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)S(=O)(=O)c2ccccc2)C2(C1)OCCO2
InChIInChI=1S/C28H42O5S/c1-19-11-12-23(28(18-19)31-15-16-32-28)20(2)17-24(34(29,30)22-9-7-6-8-10-22)25-21(3)26(4)13-14-27(25,5)33-26/h6-10,19-21,23-25H,11-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-/m1/s1
InChIKeyAEHMMTDDZGFLHD-YSAFSRGASA-N
MW490.71 g/mol
LogP5.63
Rot. Bonds6

About (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

(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 (PubChem CID 24741097) has the molecular formula C28H42O5S and a molecular weight of 490.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24741097
Molecular FormulaC28H42O5S
Molecular Weight490.71 g/mol
Exact Mass490.28
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]([C@H](C)C[C@@H]([C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)S(=O)(=O)c2ccccc2)C2(C1)OCCO2
InChIInChI=1S/C28H42O5S/c1-19-11-12-23(28(18-19)31-15-16-32-28)20(2)17-24(34(29,30)22-9-7-6-8-10-22)25-21(3)26(4)13-14-27(25,5)33-26/h6-10,19-21,23-25H,11-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-/m1/s1
InChIKeyAEHMMTDDZGFLHD-YSAFSRGASA-N
XLogP5.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
(1R,2S,5S,6R,7S)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
CID 134848225
(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
CID 134848226
(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
2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane
CID 135050319
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
1,1-(Ethylenedioxy)-3-(14-hydroxytetradecyl)-4-methyl-3-(phenylsulfonyl)-cyclohexane
CID 11168132
1,1-(Ethylenedioxy)-3-(10-hydroxydecyl)-2-methyl-3-(phenylsulfonyl)-cyclohexane
CID 21999126
1,1-(Ethylenedioxy)-3-(10-hydroxydecyl)-4-methyl-3-(phenylsulfonyl)-cyclohexane
CID 21999139
2-(4-(((1,4-Dioxaspiro[4.5]decan-8-yl)methyl)sulfonyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147224499
(1R,2R,6S,7S,9S)-2,4,4,7-tetramethyl-3,5-dioxa-10lambda6-thiatetracyclo[7.7.0.02,6.011,16]hexadeca-11,13,15-triene 10,10-dioxide
CID 10892628
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]([C@H](C)C[C@@H]([C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)S(=O)(=O)c2ccccc2)C2(C1)OCCO2.
What is the InChIKey of (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?
The InChIKey is AEHMMTDDZGFLHD-YSAFSRGASA-N. The full InChI is InChI=1S/C28H42O5S/c1-19-11-12-23(28(18-19)31-15-16-32-28)20(2)17-24(34(29,30)22-9-7-6-8-10-22)25-21(3)26(4)13-14-27(25,5)33-26/h6-10,19-21,23-25H,11-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.71 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24741097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).