[5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate

C21H32O4 — CID 11302505

IUPAC[5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)OC(C)=O
InChIInChI=1S/C21H32O4/c1-13-6-9-19-21(5,25-19)11-10-17-16(13)12-20(17,4)18(23)8-7-14(2)24-15(3)22/h14,16-17,19H,1,6-12H2,2-5H3/t14?,16-,17-,19-,20-,21-/m0/s1
InChIKeyXGYBYMODODSAGE-QNOZUNMKSA-N
MW348.48 g/mol
LogP4.22
Rot. Bonds5

About [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate

[5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate (PubChem CID 11302505) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate
PubChem CID11302505
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)OC(C)=O
InChIInChI=1S/C21H32O4/c1-13-6-9-19-21(5,25-19)11-10-17-16(13)12-20(17,4)18(23)8-7-14(2)24-15(3)22/h14,16-17,19H,1,6-12H2,2-5H3/t14?,16-,17-,19-,20-,21-/m0/s1
InChIKeyXGYBYMODODSAGE-QNOZUNMKSA-N
XLogP4.22
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate (CID 11302505) is [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate is C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)OC(C)=O.
What is the InChIKey of [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate?
The InChIKey is XGYBYMODODSAGE-QNOZUNMKSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-6-9-19-21(5,25-19)11-10-17-16(13)12-20(17,4)18(23)8-7-14(2)24-15(3)22/h14,16-17,19H,1,6-12H2,2-5H3/t14?,16-,17-,19-,20-,21-/m0/s1.
What are the key properties of [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate?
[5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate has a molecular weight of 348.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 11302505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).