[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate

C22H34O3 — CID 15834781

IUPAC[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)=O)C[C@H]12
InChIInChI=1S/C22H34O3/c1-13(2)16-7-10-22(6)18(16)8-9-21(5)12-19(25-15(4)24)17(14(3)23)11-20(21)22/h16-20H,1,7-12H2,2-6H3/t16-,17+,18+,19-,20+,21+,22+/m0/s1
InChIKeyVMHQJSMVOWLASS-WRDRWKBOSA-N
MW346.51 g/mol
LogP4.94
Rot. Bonds3

About [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate

[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate (PubChem CID 15834781) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate
PubChem CID15834781
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)=O)C[C@H]12
InChIInChI=1S/C22H34O3/c1-13(2)16-7-10-22(6)18(16)8-9-21(5)12-19(25-15(4)24)17(14(3)23)11-20(21)22/h16-20H,1,7-12H2,2-6H3/t16-,17+,18+,19-,20+,21+,22+/m0/s1
InChIKeyVMHQJSMVOWLASS-WRDRWKBOSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate?
The IUPAC name of [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate (CID 15834781) is [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate.
What is the SMILES notation for [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate?
The canonical SMILES for [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate is C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)=O)C[C@H]12.
What is the InChIKey of [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate?
The InChIKey is VMHQJSMVOWLASS-WRDRWKBOSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(2)16-7-10-22(6)18(16)8-9-21(5)12-19(25-15(4)24)17(14(3)23)11-20(21)22/h16-20H,1,7-12H2,2-6H3/t16-,17+,18+,19-,20+,21+,22+/m0/s1.
What are the key properties of [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate?
[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate is sourced from PubChem (CID 15834781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).