[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate

C30H50O10 — CID 70872895

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H50O10/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-35-30-29(39-25(8)34)28(38-24(7)33)27(37-23(6)32)26(40-30)18-36-22(5)31/h16,19-20,26-30H,9-15,17-18H2,1-8H3/t20?,26-,27-,28+,29-,30?/m1/s1
InChIKeyATPVRTOJHCFCDU-MSZNXKGJSA-N
MW570.72 g/mol
LogP5.06
Rot. Bonds17

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate (PubChem CID 70872895) has the molecular formula C30H50O10 and a molecular weight of 570.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate
PubChem CID70872895
Molecular FormulaC30H50O10
Molecular Weight570.72 g/mol
Exact Mass570.34
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCC=C(C)CCCC(C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H50O10/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-35-30-29(39-25(8)34)28(38-24(7)33)27(37-23(6)32)26(40-30)18-36-22(5)31/h16,19-20,26-30H,9-15,17-18H2,1-8H3/t20?,26-,27-,28+,29-,30?/m1/s1
InChIKeyATPVRTOJHCFCDU-MSZNXKGJSA-N
XLogP5.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.06
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,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate (CID 70872895) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCCC=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-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is ATPVRTOJHCFCDU-MSZNXKGJSA-N. The full InChI is InChI=1S/C30H50O10/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-35-30-29(39-25(8)34)28(38-24(7)33)27(37-23(6)32)26(40-30)18-36-22(5)31/h16,19-20,26-30H,9-15,17-18H2,1-8H3/t20?,26-,27-,28+,29-,30?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 570.72 g/mol, XLogP of 5.06, 17 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-(4,8,12-trimethyltridec-3-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70872895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).