[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate

C43H54O9S — CID 101259746

IUPAC[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate
SMILESC=CC[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C=C[C@@H]([C@@H](C)[C@H](C)C(C[C@@H](CO)OCc3ccccc3)OC(C)=O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C43H54O9S/c1-5-15-39-41(49-28-34-18-11-7-12-19-34)25-42-43(52-39)35(29-53(46,47)37-20-13-8-14-21-37)22-23-38(51-42)30(2)31(3)40(50-32(4)45)24-36(26-44)48-27-33-16-9-6-10-17-33/h5-14,16-23,30-31,35-36,38-44H,1,15,24-29H2,2-4H3/t30-,31-,35+,36-,38-,39-,40?,41+,42-,43+/m0/s1
InChIKeyXTJANMDTEIEXOV-CZVAHQHJSA-N
MW746.96 g/mol
LogP6.89
Rot. Bonds18

About [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate

[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate (PubChem CID 101259746) has the molecular formula C43H54O9S and a molecular weight of 746.96 g/mol. Its IUPAC name is [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate
PubChem CID101259746
Molecular FormulaC43H54O9S
Molecular Weight746.96 g/mol
Exact Mass746.35
IUPAC Name[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate
SMILESC=CC[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C=C[C@@H]([C@@H](C)[C@H](C)C(C[C@@H](CO)OCc3ccccc3)OC(C)=O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C43H54O9S/c1-5-15-39-41(49-28-34-18-11-7-12-19-34)25-42-43(52-39)35(29-53(46,47)37-20-13-8-14-21-37)22-23-38(51-42)30(2)31(3)40(50-32(4)45)24-36(26-44)48-27-33-16-9-6-10-17-33/h5-14,16-23,30-31,35-36,38-44H,1,15,24-29H2,2-4H3/t30-,31-,35+,36-,38-,39-,40?,41+,42-,43+/m0/s1
InChIKeyXTJANMDTEIEXOV-CZVAHQHJSA-N
XLogP6.89
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate with MolForge

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Related Compounds

3,6-Bis(phenylmethoxy)-2,7-bisbenzyl-4,5-dihydroxythiepane-1,1-dione
CID 464189
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
(2R,3R,4R,5R,6R,7R)-2,7-dibenzyl-3,6-dibenzyloxy-1-oxo-thiepane-4,5-diol
CID 467156
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
[(2R,3R)-3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 11733350
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
[(2R,3S)-3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 15256792
4-Methylphenyl 6-O-acetyl-3,4-di-O-benzyl-1-thio-beta-D-glucopyranoside
CID 52918466
[3-(Benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 73078458
[2-(Hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 78133563
[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate
CID 102182708
ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate
CID 134844651

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate?
The IUPAC name of [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate (CID 101259746) is [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate.
What is the SMILES notation for [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate?
The canonical SMILES for [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate is C=CC[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C=C[C@@H]([C@@H](C)[C@H](C)C(C[C@@H](CO)OCc3ccccc3)OC(C)=O)O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate?
The InChIKey is XTJANMDTEIEXOV-CZVAHQHJSA-N. The full InChI is InChI=1S/C43H54O9S/c1-5-15-39-41(49-28-34-18-11-7-12-19-34)25-42-43(52-39)35(29-53(46,47)37-20-13-8-14-21-37)22-23-38(51-42)30(2)31(3)40(50-32(4)45)24-36(26-44)48-27-33-16-9-6-10-17-33/h5-14,16-23,30-31,35-36,38-44H,1,15,24-29H2,2-4H3/t30-,31-,35+,36-,38-,39-,40?,41+,42-,43+/m0/s1.
What are the key properties of [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate?
[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate has a molecular weight of 746.96 g/mol, XLogP of 6.89, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate is sourced from PubChem (CID 101259746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).