(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

C28H42O6S — CID 24741096

IUPAC(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
SMILESC[C@@H]1CC[C@@H]([C@H](CO)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/C28H42O6S/c1-19-10-11-23(28(17-19)32-14-15-33-28)21(18-29)16-24(35(30,31)22-8-6-5-7-9-22)25-20(2)26(3)12-13-27(25,4)34-26/h5-9,19-21,23-25,29H,10-18H2,1-4H3/t19-,20-,21+,23+,24+,25+,26+,27-/m1/s1
InChIKeyAAPBQNHPEWBONP-MHLRRGRVSA-N
MW506.71 g/mol
LogP4.60
Rot. Bonds7

About (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

(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 (PubChem CID 24741096) has the molecular formula C28H42O6S and a molecular weight of 506.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24741096
Molecular FormulaC28H42O6S
Molecular Weight506.71 g/mol
Exact Mass506.27
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]([C@H](CO)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/C28H42O6S/c1-19-10-11-23(28(17-19)32-14-15-33-28)21(18-29)16-24(35(30,31)22-8-6-5-7-9-22)25-20(2)26(3)12-13-27(25,4)34-26/h5-9,19-21,23-25,29H,10-18H2,1-4H3/t19-,20-,21+,23+,24+,25+,26+,27-/m1/s1
InChIKeyAAPBQNHPEWBONP-MHLRRGRVSA-N
XLogP4.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]([C@H](CO)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 (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?
The InChIKey is AAPBQNHPEWBONP-MHLRRGRVSA-N. The full InChI is InChI=1S/C28H42O6S/c1-19-10-11-23(28(17-19)32-14-15-33-28)21(18-29)16-24(35(30,31)22-8-6-5-7-9-22)25-20(2)26(3)12-13-27(25,4)34-26/h5-9,19-21,23-25,29H,10-18H2,1-4H3/t19-,20-,21+,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.71 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24741096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).