[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate

C30H52O7S — CID 70572110

IUPAC[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H52O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-30-29(37-26(5)33)28(36-25(4)32)27(23(2)34-30)35-24(3)31/h13-14,23,27-30H,6-12,15-22H2,1-5H3/b14-13-/t23-,27+,28+,29-,30+/m0/s1
InChIKeyXXUFLUMWHJOKRD-DRCIQHJVSA-N
MW556.81 g/mol
LogP7.30
Rot. Bonds20

About [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate (PubChem CID 70572110) has the molecular formula C30H52O7S and a molecular weight of 556.81 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate
PubChem CID70572110
Molecular FormulaC30H52O7S
Molecular Weight556.81 g/mol
Exact Mass556.34
IUPAC Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H52O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-30-29(37-26(5)33)28(36-25(4)32)27(23(2)34-30)35-24(3)31/h13-14,23,27-30H,6-12,15-22H2,1-5H3/b14-13-/t23-,27+,28+,29-,30+/m0/s1
InChIKeyXXUFLUMWHJOKRD-DRCIQHJVSA-N
XLogP7.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate
CID 11858978
3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
CID 22823286
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
CID 13325466
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-octadecylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10843411
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
acetic acid;hexadec-10-en-1-ol
CID 71444791
acetic acid;(Z)-tetradec-8-en-1-ol
CID 175504388
acetic acid;(E)-tetradec-7-ene
CID 174697247
(E)-heptadec-5-en-2-one
CID 87291834
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
hexadec-8-enyl acetate
CID 538136

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate (CID 70572110) is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate is CCCCCCCC/C=C\CCCCCCCCS[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate?
The InChIKey is XXUFLUMWHJOKRD-DRCIQHJVSA-N. The full InChI is InChI=1S/C30H52O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-30-29(37-26(5)33)28(36-25(4)32)27(23(2)34-30)35-24(3)31/h13-14,23,27-30H,6-12,15-22H2,1-5H3/b14-13-/t23-,27+,28+,29-,30+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate has a molecular weight of 556.81 g/mol, XLogP of 7.30, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 70572110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).