[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate

C22H34O2 — CID 164626544

IUPAC[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]2C1=C(C)C
InChIInChI=1S/C22H34O2/c1-15(2)21-19-11-10-16(3)8-7-9-17(4)12-13-22(19,6)14-20(21)24-18(5)23/h8,12,19-20H,7,9-11,13-14H2,1-6H3/b16-8+,17-12+/t19-,20-,22-/m1/s1
InChIKeyAVRWLXCQNINASE-HISRAFCUSA-N
MW330.51 g/mol
LogP6.14
Rot. Bonds1

About [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate

[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate (PubChem CID 164626544) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
PubChem CID164626544
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]2C1=C(C)C
InChIInChI=1S/C22H34O2/c1-15(2)21-19-11-10-16(3)8-7-9-17(4)12-13-22(19,6)14-20(21)24-18(5)23/h8,12,19-20H,7,9-11,13-14H2,1-6H3/b16-8+,17-12+/t19-,20-,22-/m1/s1
InChIKeyAVRWLXCQNINASE-HISRAFCUSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
The IUPAC name of [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate (CID 164626544) is [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate.
What is the SMILES notation for [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
The canonical SMILES for [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]2C1=C(C)C.
What is the InChIKey of [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
The InChIKey is AVRWLXCQNINASE-HISRAFCUSA-N. The full InChI is InChI=1S/C22H34O2/c1-15(2)21-19-11-10-16(3)8-7-9-17(4)12-13-22(19,6)14-20(21)24-18(5)23/h8,12,19-20H,7,9-11,13-14H2,1-6H3/b16-8+,17-12+/t19-,20-,22-/m1/s1.
What are the key properties of [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate has a molecular weight of 330.51 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate is sourced from PubChem (CID 164626544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).