2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

C31H50O13 — CID 118056725

IUPAC2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCCCCOC1C(C[C@H](COC(C)=O)OC(C)=O)OC2[C@H]1OC1(OC)CCC(CCOC(=O)C(C)(C)C)O[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C31H50O13/c1-9-10-14-37-24-23(16-22(40-19(3)33)17-39-18(2)32)43-25-26(24)44-31(36-8)13-11-21(12-15-38-29(35)30(5,6)7)42-28(31)27(25)41-20(4)34/h21-28H,9-17H2,1-8H3/t21?,22-,23?,24?,25?,26+,27+,28-,31?/m1/s1
InChIKeyLLMBQBOTVPJSHV-QVNZDBKYSA-N
MW630.73 g/mol
LogP3.02
Rot. Bonds14

About 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 118056725) has the molecular formula C31H50O13 and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID118056725
Molecular FormulaC31H50O13
Molecular Weight630.73 g/mol
Exact Mass630.33
IUPAC Name2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCCCCOC1C(C[C@H](COC(C)=O)OC(C)=O)OC2[C@H]1OC1(OC)CCC(CCOC(=O)C(C)(C)C)O[C@@H]1[C@H]2OC(C)=O
InChIInChI=1S/C31H50O13/c1-9-10-14-37-24-23(16-22(40-19(3)33)17-39-18(2)32)43-25-26(24)44-31(36-8)13-11-21(12-15-38-29(35)30(5,6)7)42-28(31)27(25)41-20(4)34/h21-28H,9-17H2,1-8H3/t21?,22-,23?,24?,25?,26+,27+,28-,31?/m1/s1
InChIKeyLLMBQBOTVPJSHV-QVNZDBKYSA-N
XLogP3.02
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 118056725) is 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CCCCOC1C(C[C@H](COC(C)=O)OC(C)=O)OC2[C@H]1OC1(OC)CCC(CCOC(=O)C(C)(C)C)O[C@@H]1[C@H]2OC(C)=O.
What is the InChIKey of 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is LLMBQBOTVPJSHV-QVNZDBKYSA-N. The full InChI is InChI=1S/C31H50O13/c1-9-10-14-37-24-23(16-22(40-19(3)33)17-39-18(2)32)43-25-26(24)44-31(36-8)13-11-21(12-15-38-29(35)30(5,6)7)42-28(31)27(25)41-20(4)34/h21-28H,9-17H2,1-8H3/t21?,22-,23?,24?,25?,26+,27+,28-,31?/m1/s1.
What are the key properties of 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 630.73 g/mol, XLogP of 3.02, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8S,9R)-8-acetyloxy-4-butoxy-5-[(2R)-2,3-diacetyloxypropyl]-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118056725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).