(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol

C27H44O7S — CID 134878901

IUPAC(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
SMILESC[C@@H]1COC(C)(C)OC1[C@@H](C)CCC(O)CC([C@@H](C)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H44O7S/c1-18(25-19(2)16-31-27(6,7)34-25)13-14-21(28)15-24(20(3)23-17-32-26(4,5)33-23)35(29,30)22-11-9-8-10-12-22/h8-12,18-21,23-25,28H,13-17H2,1-7H3/t18-,19+,20-,21?,23-,24?,25?/m0/s1
InChIKeyTYLIPDVJCTZLGC-WUCIOSCCSA-N
MW512.71 g/mol
LogP4.57
Rot. Bonds10

About (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol

(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol (PubChem CID 134878901) has the molecular formula C27H44O7S and a molecular weight of 512.71 g/mol. Its IUPAC name is (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol.

Molecular Properties

Compound Name(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
PubChem CID134878901
Molecular FormulaC27H44O7S
Molecular Weight512.71 g/mol
Exact Mass512.28
IUPAC Name(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
SMILESC[C@@H]1COC(C)(C)OC1[C@@H](C)CCC(O)CC([C@@H](C)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H44O7S/c1-18(25-19(2)16-31-27(6,7)34-25)13-14-21(28)15-24(20(3)23-17-32-26(4,5)33-23)35(29,30)22-11-9-8-10-12-22/h8-12,18-21,23-25,28H,13-17H2,1-7H3/t18-,19+,20-,21?,23-,24?,25?/m0/s1
InChIKeyTYLIPDVJCTZLGC-WUCIOSCCSA-N
XLogP4.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 134903398
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
CID 10983762
(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(2S,3S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-ol
CID 11787051

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol?
The IUPAC name of (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol (CID 134878901) is (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol.
What is the SMILES notation for (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol?
The canonical SMILES for (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol is C[C@@H]1COC(C)(C)OC1[C@@H](C)CCC(O)CC([C@@H](C)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol?
The InChIKey is TYLIPDVJCTZLGC-WUCIOSCCSA-N. The full InChI is InChI=1S/C27H44O7S/c1-18(25-19(2)16-31-27(6,7)34-25)13-14-21(28)15-24(20(3)23-17-32-26(4,5)33-23)35(29,30)22-11-9-8-10-12-22/h8-12,18-21,23-25,28H,13-17H2,1-7H3/t18-,19+,20-,21?,23-,24?,25?/m0/s1.
What are the key properties of (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol?
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol has a molecular weight of 512.71 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol is sourced from PubChem (CID 134878901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).