(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-one

C23H34O7S — CID 11155262

IUPAC(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-one
SMILESCO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)CCC1=O
InChIInChI=1S/C23H34O7S/c1-16-19(30-22(4,5)28-16)14-17-12-13-20(24)23(27-6,29-17)21(2,3)15-31(25,26)18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3/t16-,17+,19-,23-/m1/s1
InChIKeyJHAIEUXPUZBMSG-PDPLOHQNSA-N
MW454.59 g/mol
LogP3.51
Rot. Bonds7

About (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-one

(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-one (PubChem CID 11155262) has the molecular formula C23H34O7S and a molecular weight of 454.59 g/mol. Its IUPAC name is (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-one.

Molecular Properties

Compound Name(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-one
PubChem CID11155262
Molecular FormulaC23H34O7S
Molecular Weight454.59 g/mol
Exact Mass454.20
IUPAC Name(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-one
SMILESCO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)CCC1=O
InChIInChI=1S/C23H34O7S/c1-16-19(30-22(4,5)28-16)14-17-12-13-20(24)23(27-6,29-17)21(2,3)15-31(25,26)18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3/t16-,17+,19-,23-/m1/s1
InChIKeyJHAIEUXPUZBMSG-PDPLOHQNSA-N
XLogP3.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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-one with MolForge

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Related Compounds

(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one
CID 11296674
(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,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11479659
(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
4-(Phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 101697525
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
2,7-Dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 139054544
(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one
CID 11005288
4-(Benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
CID 14937423
3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130354926
3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130354936

Frequently Asked Questions

What is the IUPAC name of (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-one?
The IUPAC name of (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-one (CID 11155262) is (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-one.
What is the SMILES notation for (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-one?
The canonical SMILES for (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-one is CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)CCC1=O.
What is the InChIKey of (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-one?
The InChIKey is JHAIEUXPUZBMSG-PDPLOHQNSA-N. The full InChI is InChI=1S/C23H34O7S/c1-16-19(30-22(4,5)28-16)14-17-12-13-20(24)23(27-6,29-17)21(2,3)15-31(25,26)18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3/t16-,17+,19-,23-/m1/s1.
What are the key properties of (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-one?
(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-one has a molecular weight of 454.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-one is sourced from PubChem (CID 11155262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).