[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate

C25H40O10 — CID 14209066

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H40O10/c1-6-7-8-9-10-11-12-13-14-15-30-25-24(34-20(5)29)23(33-19(4)28)22(32-18(3)27)21(35-25)16-31-17(2)26/h6,21-25H,1,7-16H2,2-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyLLLODMOAWBYWSE-VAFBSOEGSA-N
MW500.59 g/mol
LogP3.39
Rot. Bonds16

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate (PubChem CID 14209066) has the molecular formula C25H40O10 and a molecular weight of 500.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
PubChem CID14209066
Molecular FormulaC25H40O10
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H40O10/c1-6-7-8-9-10-11-12-13-14-15-30-25-24(34-20(5)29)23(33-19(4)28)22(32-18(3)27)21(35-25)16-31-17(2)26/h6,21-25H,1,7-16H2,2-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyLLLODMOAWBYWSE-VAFBSOEGSA-N
XLogP3.39
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate (CID 14209066) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate is C=CCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?
The InChIKey is LLLODMOAWBYWSE-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H40O10/c1-6-7-8-9-10-11-12-13-14-15-30-25-24(34-20(5)29)23(33-19(4)28)22(32-18(3)27)21(35-25)16-31-17(2)26/h6,21-25H,1,7-16H2,2-5H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate has a molecular weight of 500.59 g/mol, XLogP of 3.39, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14209066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).