[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate

C27H34O9S2 — CID 10076654

IUPAC[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC[C@H]1O[C@H](OC(C)C)C=C[C@@H]1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H34O9S2/c1-19(2)17-33-27(28)34-18-24-23(15-16-25(36-24)35-20(3)4)26(37(29,30)21-11-7-5-8-12-21)38(31,32)22-13-9-6-10-14-22/h5-16,19-20,23-26H,17-18H2,1-4H3/t23-,24+,25-/m0/s1
InChIKeyNQKHJUHOKBGMPF-GVAUOCQISA-N
MW566.69 g/mol
LogP4.39
Rot. Bonds11

About [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate

[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate (PubChem CID 10076654) has the molecular formula C27H34O9S2 and a molecular weight of 566.69 g/mol. Its IUPAC name is [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate
PubChem CID10076654
Molecular FormulaC27H34O9S2
Molecular Weight566.69 g/mol
Exact Mass566.16
IUPAC Name[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC[C@H]1O[C@H](OC(C)C)C=C[C@@H]1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H34O9S2/c1-19(2)17-33-27(28)34-18-24-23(15-16-25(36-24)35-20(3)4)26(37(29,30)21-11-7-5-8-12-21)38(31,32)22-13-9-6-10-14-22/h5-16,19-20,23-26H,17-18H2,1-4H3/t23-,24+,25-/m0/s1
InChIKeyNQKHJUHOKBGMPF-GVAUOCQISA-N
XLogP4.39
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E,4S)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 102316114
[(E,4S)-4-[(2S,3R)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 134882652
2-[(2R)-3,3-bis(benzenesulfonyl)-2-methylpropyl]-1,3-dioxane
CID 135019088
(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran
CID 10905269
[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 10941098
[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
CID 11124013
(2R)-2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-6-ethoxy-3,6-dihydro-2H-pyran
CID 11186799
(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran
CID 11326742
[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene
CID 11585589
[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene
CID 11643690
2-[(E)-5,5-bis(benzenesulfonyl)-2-methylpent-2-enoxy]oxane
CID 11798355
[(2R,3S,6S)-3-acetyloxy-5-(benzenesulfonyl)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101695919

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate?
The IUPAC name of [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate (CID 10076654) is [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate?
The canonical SMILES for [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate is CC(C)COC(=O)OC[C@H]1O[C@H](OC(C)C)C=C[C@@H]1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate?
The InChIKey is NQKHJUHOKBGMPF-GVAUOCQISA-N. The full InChI is InChI=1S/C27H34O9S2/c1-19(2)17-33-27(28)34-18-24-23(15-16-25(36-24)35-20(3)4)26(37(29,30)21-11-7-5-8-12-21)38(31,32)22-13-9-6-10-14-22/h5-16,19-20,23-26H,17-18H2,1-4H3/t23-,24+,25-/m0/s1.
What are the key properties of [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate?
[(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate has a molecular weight of 566.69 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-[bis(benzenesulfonyl)methyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 10076654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).