[(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate

C22H36O4 — CID 10594963

IUPAC[(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
SMILESCC(=O)O[C@@H]1C/C=C(\C)C[C@H](O)[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)/C=C/[C@@H]1C
InChIInChI=1S/C22H36O4/c1-14-7-8-19(26-16(3)23)15(2)9-11-22(6)12-10-17(21(4,5)25)20(22)18(24)13-14/h7,9,11,15,17-20,24-25H,8,10,12-13H2,1-6H3/b11-9+,14-7+/t15-,17+,18-,19+,20+,22-/m0/s1
InChIKeyLDLGSJAYMQJUJA-NTKXMHDRSA-N
MW364.53 g/mol
LogP4.01
Rot. Bonds2

About [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate

[(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate (PubChem CID 10594963) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
PubChem CID10594963
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
SMILESCC(=O)O[C@@H]1C/C=C(\C)C[C@H](O)[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)/C=C/[C@@H]1C
InChIInChI=1S/C22H36O4/c1-14-7-8-19(26-16(3)23)15(2)9-11-22(6)12-10-17(21(4,5)25)20(22)18(24)13-14/h7,9,11,15,17-20,24-25H,8,10,12-13H2,1-6H3/b11-9+,14-7+/t15-,17+,18-,19+,20+,22-/m0/s1
InChIKeyLDLGSJAYMQJUJA-NTKXMHDRSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The IUPAC name of [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate (CID 10594963) is [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate.
What is the SMILES notation for [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The canonical SMILES for [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate is CC(=O)O[C@@H]1C/C=C(\C)C[C@H](O)[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)/C=C/[C@@H]1C.
What is the InChIKey of [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The InChIKey is LDLGSJAYMQJUJA-NTKXMHDRSA-N. The full InChI is InChI=1S/C22H36O4/c1-14-7-8-19(26-16(3)23)15(2)9-11-22(6)12-10-17(21(4,5)25)20(22)18(24)13-14/h7,9,11,15,17-20,24-25H,8,10,12-13H2,1-6H3/b11-9+,14-7+/t15-,17+,18-,19+,20+,22-/m0/s1.
What are the key properties of [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
[(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,6E,9R,10S,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate is sourced from PubChem (CID 10594963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).