[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate

C29H48O10 — CID 70872968

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H48O10/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-34-29-28(38-24(8)33)27(37-23(7)32)26(36-22(6)31)25(39-29)17-35-21(5)30/h15,18-19,25-29H,9-14,16-17H2,1-8H3/t19?,25-,26-,27+,28-,29?/m1/s1
InChIKeyFJCMGSXZQBSAIF-VSVAPEFQSA-N
MW556.69 g/mol
LogP4.67
Rot. Bonds16

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate (PubChem CID 70872968) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate
PubChem CID70872968
Molecular FormulaC29H48O10
Molecular Weight556.69 g/mol
Exact Mass556.32
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H48O10/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-34-29-28(38-24(8)33)27(37-23(7)32)26(36-22(6)31)25(39-29)17-35-21(5)30/h15,18-19,25-29H,9-14,16-17H2,1-8H3/t19?,25-,26-,27+,28-,29?/m1/s1
InChIKeyFJCMGSXZQBSAIF-VSVAPEFQSA-N
XLogP4.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate (CID 70872968) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is FJCMGSXZQBSAIF-VSVAPEFQSA-N. The full InChI is InChI=1S/C29H48O10/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-34-29-28(38-24(8)33)27(37-23(7)32)26(36-22(6)31)25(39-29)17-35-21(5)30/h15,18-19,25-29H,9-14,16-17H2,1-8H3/t19?,25-,26-,27+,28-,29?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 556.69 g/mol, XLogP of 4.67, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70872968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).