[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate

C24H38O5 — CID 23428017

IUPAC[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate
SMILESCC(=O)OC/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@@H](OC(C)=O)/C(C)=C/CC1
InChIInChI=1S/C24H38O5/c1-16(2)24(27)13-12-23(6)11-10-20(15-28-18(4)25)9-7-8-17(3)21(14-22(23)24)29-19(5)26/h8,10,16,21-22,27H,7,9,11-15H2,1-6H3/b17-8+,20-10-/t21-,22-,23+,24-/m1/s1
InChIKeyKOCINJBLZIFNLK-JTGIECMMSA-N
MW406.56 g/mol
LogP4.73
Rot. Bonds4

About [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate

[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate (PubChem CID 23428017) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate
PubChem CID23428017
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate
SMILESCC(=O)OC/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@@H](OC(C)=O)/C(C)=C/CC1
InChIInChI=1S/C24H38O5/c1-16(2)24(27)13-12-23(6)11-10-20(15-28-18(4)25)9-7-8-17(3)21(14-22(23)24)29-19(5)26/h8,10,16,21-22,27H,7,9,11-15H2,1-6H3/b17-8+,20-10-/t21-,22-,23+,24-/m1/s1
InChIKeyKOCINJBLZIFNLK-JTGIECMMSA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate?
The IUPAC name of [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate (CID 23428017) is [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate.
What is the SMILES notation for [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate?
The canonical SMILES for [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate is CC(=O)OC/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@@H](OC(C)=O)/C(C)=C/CC1.
What is the InChIKey of [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate?
The InChIKey is KOCINJBLZIFNLK-JTGIECMMSA-N. The full InChI is InChI=1S/C24H38O5/c1-16(2)24(27)13-12-23(6)11-10-20(15-28-18(4)25)9-7-8-17(3)21(14-22(23)24)29-19(5)26/h8,10,16,21-22,27H,7,9,11-15H2,1-6H3/b17-8+,20-10-/t21-,22-,23+,24-/m1/s1.
What are the key properties of [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate?
[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate has a molecular weight of 406.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate is sourced from PubChem (CID 23428017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).