[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate

C22H34O3 — CID 118736653

IUPAC[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate
SMILESC=C(CC(C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-12(2)9-16(25-15(5)23)10-14(4)17-11-19(24)22(6)18-8-7-13(3)20(18)21(17)22/h9,13,16-21,24H,4,7-8,10-11H2,1-3,5-6H3/t13-,16?,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyLUPDHBLMFRBDDB-GAQFUSPISA-N
MW346.51 g/mol
LogP4.51
Rot. Bonds5

About [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate

[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate (PubChem CID 118736653) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate.

Molecular Properties

Compound Name[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate
PubChem CID118736653
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate
SMILESC=C(CC(C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-12(2)9-16(25-15(5)23)10-14(4)17-11-19(24)22(6)18-8-7-13(3)20(18)21(17)22/h9,13,16-21,24H,4,7-8,10-11H2,1-3,5-6H3/t13-,16?,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyLUPDHBLMFRBDDB-GAQFUSPISA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate?
The IUPAC name of [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate (CID 118736653) is [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate.
What is the SMILES notation for [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate?
The canonical SMILES for [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate is C=C(CC(C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12.
What is the InChIKey of [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate?
The InChIKey is LUPDHBLMFRBDDB-GAQFUSPISA-N. The full InChI is InChI=1S/C22H34O3/c1-12(2)9-16(25-15(5)23)10-14(4)17-11-19(24)22(6)18-8-7-13(3)20(18)21(17)22/h9,13,16-21,24H,4,7-8,10-11H2,1-3,5-6H3/t13-,16?,17+,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate?
[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate is sourced from PubChem (CID 118736653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).