[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate

C26H40O6 — CID 74000145

IUPAC[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)OC1CC(C)(OC(C)=O)C=CCC(C)C=CC2(C)CCC(C(C)(C)OC(C)=O)C12
InChIInChI=1S/C26H40O6/c1-17-10-9-13-26(8,32-20(4)29)16-22(30-18(2)27)23-21(24(5,6)31-19(3)28)12-15-25(23,7)14-11-17/h9,11,13-14,17,21-23H,10,12,15-16H2,1-8H3
InChIKeyXECJQSBWHHRTDF-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.16
Rot. Bonds4

About [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate

[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate (PubChem CID 74000145) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
PubChem CID74000145
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)OC1CC(C)(OC(C)=O)C=CCC(C)C=CC2(C)CCC(C(C)(C)OC(C)=O)C12
InChIInChI=1S/C26H40O6/c1-17-10-9-13-26(8,32-20(4)29)16-22(30-18(2)27)23-21(24(5,6)31-19(3)28)12-15-25(23,7)14-11-17/h9,11,13-14,17,21-23H,10,12,15-16H2,1-8H3
InChIKeyXECJQSBWHHRTDF-UHFFFAOYSA-N
XLogP5.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate (CID 74000145) is [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate is CC(=O)OC1CC(C)(OC(C)=O)C=CCC(C)C=CC2(C)CCC(C(C)(C)OC(C)=O)C12.
What is the InChIKey of [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The InChIKey is XECJQSBWHHRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-17-10-9-13-26(8,32-20(4)29)16-22(30-18(2)27)23-21(24(5,6)31-19(3)28)12-15-25(23,7)14-11-17/h9,11,13-14,17,21-23H,10,12,15-16H2,1-8H3.
What are the key properties of [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate has a molecular weight of 448.60 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 74000145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).