[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate

C22H34O3 — CID 44575873

IUPAC[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C/C[C@@H]12
InChIInChI=1S/C22H34O3/c1-15(2)19-11-12-22(5)13-21(25-17(4)24)18(14-23)8-6-7-16(3)9-10-20(19)22/h8-9,19-21,23H,1,6-7,10-14H2,2-5H3/b16-9+,18-8+/t19-,20-,21-,22+/m0/s1
InChIKeyNYEBMQJPLBYHSD-QJEOOICSSA-N
MW346.51 g/mol
LogP4.97
Rot. Bonds3

About [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate

[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate (PubChem CID 44575873) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
PubChem CID44575873
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C/C[C@@H]12
InChIInChI=1S/C22H34O3/c1-15(2)19-11-12-22(5)13-21(25-17(4)24)18(14-23)8-6-7-16(3)9-10-20(19)22/h8-9,19-21,23H,1,6-7,10-14H2,2-5H3/b16-9+,18-8+/t19-,20-,21-,22+/m0/s1
InChIKeyNYEBMQJPLBYHSD-QJEOOICSSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate?
The IUPAC name of [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate (CID 44575873) is [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate.
What is the SMILES notation for [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate?
The canonical SMILES for [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate is C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C/C[C@@H]12.
What is the InChIKey of [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate?
The InChIKey is NYEBMQJPLBYHSD-QJEOOICSSA-N. The full InChI is InChI=1S/C22H34O3/c1-15(2)19-11-12-22(5)13-21(25-17(4)24)18(14-23)8-6-7-16(3)9-10-20(19)22/h8-9,19-21,23H,1,6-7,10-14H2,2-5H3/b16-9+,18-8+/t19-,20-,21-,22+/m0/s1.
What are the key properties of [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate?
[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate is sourced from PubChem (CID 44575873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).