3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one

C35H34O8S — CID 11763433

IUPAC3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
SMILESCOc1c([C@H]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C)O2)ccc2c1C(S(=O)(=O)c1ccccc1)OC2=O
InChIInChI=1S/C35H34O8S/c1-23-32(41-22-25-14-8-4-9-15-25)30(40-21-24-12-6-3-7-13-24)20-29(42-23)27-18-19-28-31(33(27)39-2)35(43-34(28)36)44(37,38)26-16-10-5-11-17-26/h3-19,23,29-30,32,35H,20-22H2,1-2H3/t23-,29-,30-,32-,35?/m1/s1
InChIKeyWTPCJWJTJSVYRW-OJMGPOOBSA-N
MW614.72 g/mol
LogP6.36
Rot. Bonds10

About 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one

3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 11763433) has the molecular formula C35H34O8S and a molecular weight of 614.72 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
PubChem CID11763433
Molecular FormulaC35H34O8S
Molecular Weight614.72 g/mol
Exact Mass614.20
IUPAC Name3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
SMILESCOc1c([C@H]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C)O2)ccc2c1C(S(=O)(=O)c1ccccc1)OC2=O
InChIInChI=1S/C35H34O8S/c1-23-32(41-22-25-14-8-4-9-15-25)30(40-21-24-12-6-3-7-13-24)20-29(42-23)27-18-19-28-31(33(27)39-2)35(43-34(28)36)44(37,38)26-16-10-5-11-17-26/h3-19,23,29-30,32,35H,20-22H2,1-2H3/t23-,29-,30-,32-,35?/m1/s1
InChIKeyWTPCJWJTJSVYRW-OJMGPOOBSA-N
XLogP6.36
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102061085
[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 164669923
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal
CID 11457294
(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one
CID 11491516
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one
CID 101077482
(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 102092355
(2R,3R,4R,6R)-6-(4-methoxyphenoxy)-2-methyl-3-[(2S,4R,5R,6R)-6-methyl-4-naphthalen-2-yloxy-5-phenylmethoxyoxan-2-yl]oxy-4-phenylmethoxyoxane
CID 177454375
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one (CID 11763433) is 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one is COc1c([C@H]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C)O2)ccc2c1C(S(=O)(=O)c1ccccc1)OC2=O.
What is the InChIKey of 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is WTPCJWJTJSVYRW-OJMGPOOBSA-N. The full InChI is InChI=1S/C35H34O8S/c1-23-32(41-22-25-14-8-4-9-15-25)30(40-21-24-12-6-3-7-13-24)20-29(42-23)27-18-19-28-31(33(27)39-2)35(43-34(28)36)44(37,38)26-16-10-5-11-17-26/h3-19,23,29-30,32,35H,20-22H2,1-2H3/t23-,29-,30-,32-,35?/m1/s1.
What are the key properties of 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one?
3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 614.72 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 11763433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).