[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate

C26H40O8 — CID 53325051

IUPAC[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
SMILESCOCCOCO[C@@H]1/C=C\C(OC(C)=O)C(OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C
InChIInChI=1S/C26H40O8/c1-17-8-9-20-21(30-7)10-11-22(33-18(2)27)23(34-19(3)28)12-13-24(25(17)26(20,4)5)32-16-31-15-14-29-6/h10-13,20-24H,8-9,14-16H2,1-7H3/b11-10+,13-12-/t20-,21+,22?,23?,24+/m0/s1
InChIKeyNQCBVOZPBRFMSA-XDTDIYPDSA-N
MW480.60 g/mol
LogP3.75
Rot. Bonds9

About [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate

[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate (PubChem CID 53325051) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
PubChem CID53325051
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
SMILESCOCCOCO[C@@H]1/C=C\C(OC(C)=O)C(OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C
InChIInChI=1S/C26H40O8/c1-17-8-9-20-21(30-7)10-11-22(33-18(2)27)23(34-19(3)28)12-13-24(25(17)26(20,4)5)32-16-31-15-14-29-6/h10-13,20-24H,8-9,14-16H2,1-7H3/b11-10+,13-12-/t20-,21+,22?,23?,24+/m0/s1
InChIKeyNQCBVOZPBRFMSA-XDTDIYPDSA-N
XLogP3.75
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate?
The IUPAC name of [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate (CID 53325051) is [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate.
What is the SMILES notation for [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate?
The canonical SMILES for [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate is COCCOCO[C@@H]1/C=C\C(OC(C)=O)C(OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C.
What is the InChIKey of [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate?
The InChIKey is NQCBVOZPBRFMSA-XDTDIYPDSA-N. The full InChI is InChI=1S/C26H40O8/c1-17-8-9-20-21(30-7)10-11-22(33-18(2)27)23(34-19(3)28)12-13-24(25(17)26(20,4)5)32-16-31-15-14-29-6/h10-13,20-24H,8-9,14-16H2,1-7H3/b11-10+,13-12-/t20-,21+,22?,23?,24+/m0/s1.
What are the key properties of [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate?
[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate has a molecular weight of 480.60 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate is sourced from PubChem (CID 53325051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).