(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

C28H40O5S — CID 24741692

IUPAC(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
SMILESC=C(C[C@@H]([C@@H]1[C@@H](C)[C@]2(C)CC[C@@]1(C)O2)S(=O)(=O)c1ccccc1)[C@@H]1CC[C@@H](C)CC12OCCO2
InChIInChI=1S/C28H40O5S/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,2,11-18H2,1,3-5H3/t19-,21-,23+,24+,25+,26+,27-/m1/s1
InChIKeyWXZHFVSQRPACTN-XWMUOLITSA-N
MW488.69 g/mol
LogP5.55
Rot. Bonds6

About (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

(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 (PubChem CID 24741692) has the molecular formula C28H40O5S and a molecular weight of 488.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24741692
Molecular FormulaC28H40O5S
Molecular Weight488.69 g/mol
Exact Mass488.26
IUPAC Name(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
SMILESC=C(C[C@@H]([C@@H]1[C@@H](C)[C@]2(C)CC[C@@]1(C)O2)S(=O)(=O)c1ccccc1)[C@@H]1CC[C@@H](C)CC12OCCO2
InChIInChI=1S/C28H40O5S/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,2,11-18H2,1,3-5H3/t19-,21-,23+,24+,25+,26+,27-/m1/s1
InChIKeyWXZHFVSQRPACTN-XWMUOLITSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C[C@@H]([C@@H]1[C@@H](C)[C@]2(C)CC[C@@]1(C)O2)S(=O)(=O)c1ccccc1)[C@@H]1CC[C@@H](C)CC12OCCO2.
What is the InChIKey of (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?
The InChIKey is WXZHFVSQRPACTN-XWMUOLITSA-N. The full InChI is InChI=1S/C28H40O5S/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,2,11-18H2,1,3-5H3/t19-,21-,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.69 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24741692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).