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

C22H34O2 — CID 53326624

IUPAC[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate
SMILESC=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C/C=C(\C)CCC=C(C)CC[C@@H]12
InChIInChI=1S/C22H34O2/c1-15(2)19-14-21(24-18(5)23)22(6)13-12-17(4)9-7-8-16(3)10-11-20(19)22/h8,12,19-21H,1,7,9-11,13-14H2,2-6H3/b16-8?,17-12+/t19-,20+,21+,22-/m1/s1
InChIKeyAJUISUYGDAPGKA-BJYGAPOMSA-N
MW330.51 g/mol
LogP5.99
Rot. Bonds2

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

[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate (PubChem CID 53326624) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate
PubChem CID53326624
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate
SMILESC=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C/C=C(\C)CCC=C(C)CC[C@@H]12
InChIInChI=1S/C22H34O2/c1-15(2)19-14-21(24-18(5)23)22(6)13-12-17(4)9-7-8-16(3)10-11-20(19)22/h8,12,19-21H,1,7,9-11,13-14H2,2-6H3/b16-8?,17-12+/t19-,20+,21+,22-/m1/s1
InChIKeyAJUISUYGDAPGKA-BJYGAPOMSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate?
The IUPAC name of [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate (CID 53326624) is [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate.
What is the SMILES notation for [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate?
The canonical SMILES for [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate is C=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C/C=C(\C)CCC=C(C)CC[C@@H]12.
What is the InChIKey of [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate?
The InChIKey is AJUISUYGDAPGKA-BJYGAPOMSA-N. The full InChI is InChI=1S/C22H34O2/c1-15(2)19-14-21(24-18(5)23)22(6)13-12-17(4)9-7-8-16(3)10-11-20(19)22/h8,12,19-21H,1,7,9-11,13-14H2,2-6H3/b16-8?,17-12+/t19-,20+,21+,22-/m1/s1.
What are the key properties of [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate?
[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate has a molecular weight of 330.51 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate is sourced from PubChem (CID 53326624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).