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

C22H36O4 — CID 162882665

IUPAC[(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC[C@@H]2[C@@](C)(C/C=C(\CO)C1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H36O4/c1-15(2)22(25)11-10-21(5)9-8-18(14-23)13-19(26-17(4)24)12-16(3)6-7-20(21)22/h8,12,15,19-20,23,25H,6-7,9-11,13-14H2,1-5H3/b16-12+,18-8-/t19-,20-,21+,22-/m1/s1
InChIKeyGKQBGOCRINYHSS-KATYQSMCSA-N
MW364.53 g/mol
LogP4.16
Rot. Bonds3

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

[(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate (PubChem CID 162882665) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
PubChem CID162882665
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC[C@@H]2[C@@](C)(C/C=C(\CO)C1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H36O4/c1-15(2)22(25)11-10-21(5)9-8-18(14-23)13-19(26-17(4)24)12-16(3)6-7-20(21)22/h8,12,15,19-20,23,25H,6-7,9-11,13-14H2,1-5H3/b16-12+,18-8-/t19-,20-,21+,22-/m1/s1
InChIKeyGKQBGOCRINYHSS-KATYQSMCSA-N
XLogP4.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The IUPAC name of [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate (CID 162882665) is [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate.
What is the SMILES notation for [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The canonical SMILES for [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate is CC(=O)O[C@@H]1/C=C(\C)CC[C@@H]2[C@@](C)(C/C=C(\CO)C1)CC[C@@]2(O)C(C)C.
What is the InChIKey of [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The InChIKey is GKQBGOCRINYHSS-KATYQSMCSA-N. The full InChI is InChI=1S/C22H36O4/c1-15(2)22(25)11-10-21(5)9-8-18(14-23)13-19(26-17(4)24)12-16(3)6-7-20(21)22/h8,12,15,19-20,23,25H,6-7,9-11,13-14H2,1-5H3/b16-12+,18-8-/t19-,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
[(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate is sourced from PubChem (CID 162882665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).