[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate

C49H76O8S — CID 11115501

IUPAC[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate
SMILESC=CCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCC(C(CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCC)OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C49H76O8S/c1-7-9-11-13-15-17-19-27-33-41-43(56-48(3,4)54-41)35-36-45(53-47(50)39-29-23-21-24-30-39)46(58(51,52)40-31-25-22-26-32-40)38-37-44-42(55-49(5,6)57-44)34-28-20-18-16-14-12-10-8-2/h8,21-26,29-32,41-46H,2,7,9-20,27-28,33-38H2,1,3-6H3/t41-,42-,43-,44-,45?,46?/m1/s1
InChIKeyUQZQXMROTCTNLY-MHZLZZOESA-N
MW825.21 g/mol
LogP12.49
Rot. Bonds29

About [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate

[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate (PubChem CID 11115501) has the molecular formula C49H76O8S and a molecular weight of 825.21 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate
PubChem CID11115501
Molecular FormulaC49H76O8S
Molecular Weight825.21 g/mol
Exact Mass824.53
IUPAC Name[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate
SMILESC=CCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCC(C(CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCC)OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C49H76O8S/c1-7-9-11-13-15-17-19-27-33-41-43(56-48(3,4)54-41)35-36-45(53-47(50)39-29-23-21-24-30-39)46(58(51,52)40-31-25-22-26-32-40)38-37-44-42(55-49(5,6)57-44)34-28-20-18-16-14-12-10-8-2/h8,21-26,29-32,41-46H,2,7,9-20,27-28,33-38H2,1,3-6H3/t41-,42-,43-,44-,45?,46?/m1/s1
InChIKeyUQZQXMROTCTNLY-MHZLZZOESA-N
XLogP12.49
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.21
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate?
The IUPAC name of [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate (CID 11115501) is [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate?
The canonical SMILES for [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate is C=CCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCC(C(CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCC)OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate?
The InChIKey is UQZQXMROTCTNLY-MHZLZZOESA-N. The full InChI is InChI=1S/C49H76O8S/c1-7-9-11-13-15-17-19-27-33-41-43(56-48(3,4)54-41)35-36-45(53-47(50)39-29-23-21-24-30-39)46(58(51,52)40-31-25-22-26-32-40)38-37-44-42(55-49(5,6)57-44)34-28-20-18-16-14-12-10-8-2/h8,21-26,29-32,41-46H,2,7,9-20,27-28,33-38H2,1,3-6H3/t41-,42-,43-,44-,45?,46?/m1/s1.
What are the key properties of [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate?
[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate has a molecular weight of 825.21 g/mol, XLogP of 12.49, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate is sourced from PubChem (CID 11115501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).