[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate

C26H38O7 — CID 11317186

IUPAC[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C\CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C26H38O7/c1-14-10-9-11-26(8,33-18(5)29)24-22-21(19(12-14)31-24)15(2)13-20(30-16(3)27)23(22)25(6,7)32-17(4)28/h10,13,19-24H,9,11-12H2,1-8H3/b14-10-/t19-,20-,21-,22+,23+,24-,26-/m1/s1
InChIKeyUOMBURBYNOYDKO-HCUZRPHYSA-N
MW462.58 g/mol
LogP4.29
Rot. Bonds4

About [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate

[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate (PubChem CID 11317186) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
PubChem CID11317186
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C\CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C26H38O7/c1-14-10-9-11-26(8,33-18(5)29)24-22-21(19(12-14)31-24)15(2)13-20(30-16(3)27)23(22)25(6,7)32-17(4)28/h10,13,19-24H,9,11-12H2,1-8H3/b14-10-/t19-,20-,21-,22+,23+,24-,26-/m1/s1
InChIKeyUOMBURBYNOYDKO-HCUZRPHYSA-N
XLogP4.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate (CID 11317186) is [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate is CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)OC(C)=O)[C@H]1O[C@@H]2C/C(C)=C\CC[C@@]1(C)OC(C)=O.
What is the InChIKey of [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate?
The InChIKey is UOMBURBYNOYDKO-HCUZRPHYSA-N. The full InChI is InChI=1S/C26H38O7/c1-14-10-9-11-26(8,33-18(5)29)24-22-21(19(12-14)31-24)15(2)13-20(30-16(3)27)23(22)25(6,7)32-17(4)28/h10,13,19-24H,9,11-12H2,1-8H3/b14-10-/t19-,20-,21-,22+,23+,24-,26-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate?
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate has a molecular weight of 462.58 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate is sourced from PubChem (CID 11317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).