[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate

C37H64O11S — CID 58962264

IUPAC[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCS[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H64O11S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-30-32(48-37(7,8)47-30)25(2)22-23-49-36-35(45-29(6)41)34(44-28(5)40)33(43-27(4)39)31(46-36)24-42-26(3)38/h25,30-36H,9-24H2,1-8H3/t25-,30?,31?,32-,33-,34?,35+,36-/m0/s1
InChIKeyMXAPSWJVXOFZRW-GCJFGAGZSA-N
MW716.97 g/mol
LogP7.44
Rot. Bonds23

About [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate

[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 58962264) has the molecular formula C37H64O11S and a molecular weight of 716.97 g/mol. Its IUPAC name is [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID58962264
Molecular FormulaC37H64O11S
Molecular Weight716.97 g/mol
Exact Mass716.42
IUPAC Name[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCS[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H64O11S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-30-32(48-37(7,8)47-30)25(2)22-23-49-36-35(45-29(6)41)34(44-28(5)40)33(43-27(4)39)31(46-36)24-42-26(3)38/h25,30-36H,9-24H2,1-8H3/t25-,30?,31?,32-,33-,34?,35+,36-/m0/s1
InChIKeyMXAPSWJVXOFZRW-GCJFGAGZSA-N
XLogP7.44
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.97
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate (CID 58962264) is [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate is CCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCS[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is MXAPSWJVXOFZRW-GCJFGAGZSA-N. The full InChI is InChI=1S/C37H64O11S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-30-32(48-37(7,8)47-30)25(2)22-23-49-36-35(45-29(6)41)34(44-28(5)40)33(43-27(4)39)31(46-36)24-42-26(3)38/h25,30-36H,9-24H2,1-8H3/t25-,30?,31?,32-,33-,34?,35+,36-/m0/s1.
What are the key properties of [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate?
[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 716.97 g/mol, XLogP of 7.44, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58962264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).