[(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate

C23H30O11S2 — CID 90926082

IUPAC[(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate
SMILESCCOCOC1C(OC)[C@H](COS(=O)(=O)c2ccccc2)OCO[C@H]1COS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30O11S2/c1-3-29-16-32-23-21(15-34-36(26,27)19-12-8-5-9-13-19)31-17-30-20(22(23)28-2)14-33-35(24,25)18-10-6-4-7-11-18/h4-13,20-23H,3,14-17H2,1-2H3/t20-,21-,22?,23?/m0/s1
InChIKeyCGGLEBIMXOTPAX-SIYKVTCMSA-N
MW546.62 g/mol
LogP1.93
Rot. Bonds13

About [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate

[(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate (PubChem CID 90926082) has the molecular formula C23H30O11S2 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate
PubChem CID90926082
Molecular FormulaC23H30O11S2
Molecular Weight546.62 g/mol
Exact Mass546.12
IUPAC Name[(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate
SMILESCCOCOC1C(OC)[C@H](COS(=O)(=O)c2ccccc2)OCO[C@H]1COS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30O11S2/c1-3-29-16-32-23-21(15-34-36(26,27)19-12-8-5-9-13-19)31-17-30-20(22(23)28-2)14-33-35(24,25)18-10-6-4-7-11-18/h4-13,20-23H,3,14-17H2,1-2H3/t20-,21-,22?,23?/m0/s1
InChIKeyCGGLEBIMXOTPAX-SIYKVTCMSA-N
XLogP1.93
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride
CID 21407808
[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride
CID 88827517
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
CID 134969755
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 15486132
trimethylsilylmethyl benzenesulfonate
CID 23238373
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
butyl benzenesulfonate;ethyl benzenesulfonate
CID 22372625

Frequently Asked Questions

What is the IUPAC name of [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate?
The IUPAC name of [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate (CID 90926082) is [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate.
What is the SMILES notation for [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate?
The canonical SMILES for [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate is CCOCOC1C(OC)[C@H](COS(=O)(=O)c2ccccc2)OCO[C@H]1COS(=O)(=O)c1ccccc1.
What is the InChIKey of [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate?
The InChIKey is CGGLEBIMXOTPAX-SIYKVTCMSA-N. The full InChI is InChI=1S/C23H30O11S2/c1-3-29-16-32-23-21(15-34-36(26,27)19-12-8-5-9-13-19)31-17-30-20(22(23)28-2)14-33-35(24,25)18-10-6-4-7-11-18/h4-13,20-23H,3,14-17H2,1-2H3/t20-,21-,22?,23?/m0/s1.
What are the key properties of [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate?
[(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate has a molecular weight of 546.62 g/mol, XLogP of 1.93, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S)-7-(benzenesulfonyloxymethyl)-6-(ethoxymethoxy)-5-methoxy-1,3-dioxepan-4-yl]methyl benzenesulfonate is sourced from PubChem (CID 90926082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).