[(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate

C22H34O3 — CID 44566634

IUPAC[(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(C)=O)[C@H]2O1
InChIInChI=1S/C22H34O3/c1-13(2)17-10-9-15(4)19-18-12-14(3)8-7-11-22(6,25-16(5)23)21(24-18)20(17)19/h8,13,17-21H,4,7,9-12H2,1-3,5-6H3/b14-8-/t17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyDEPBIQJKIVZYES-DMHBGFSHSA-N
MW346.51 g/mol
LogP5.06
Rot. Bonds2

About [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate

[(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate (PubChem CID 44566634) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate
PubChem CID44566634
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(C)=O)[C@H]2O1
InChIInChI=1S/C22H34O3/c1-13(2)17-10-9-15(4)19-18-12-14(3)8-7-11-22(6,25-16(5)23)21(24-18)20(17)19/h8,13,17-21H,4,7,9-12H2,1-3,5-6H3/b14-8-/t17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyDEPBIQJKIVZYES-DMHBGFSHSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate?
The IUPAC name of [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate (CID 44566634) is [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate?
The canonical SMILES for [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(C)=O)[C@H]2O1.
What is the InChIKey of [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate?
The InChIKey is DEPBIQJKIVZYES-DMHBGFSHSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(2)17-10-9-15(4)19-18-12-14(3)8-7-11-22(6,25-16(5)23)21(24-18)20(17)19/h8,13,17-21H,4,7,9-12H2,1-3,5-6H3/b14-8-/t17-,18+,19-,20-,21+,22-/m1/s1.
What are the key properties of [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate?
[(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7R,8S,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate is sourced from PubChem (CID 44566634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).