[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate

C22H34O5 — CID 14061137

IUPAC[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C22H34O5/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(24)10-18(26-14(5)23)22(6,25)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3/t15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyZDDYROFVYQUUSR-DIHPLBBDSA-N
MW378.51 g/mol
LogP3.00
Rot. Bonds2

About [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate

[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate (PubChem CID 14061137) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate
PubChem CID14061137
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C22H34O5/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(24)10-18(26-14(5)23)22(6,25)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3/t15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyZDDYROFVYQUUSR-DIHPLBBDSA-N
XLogP3.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate (CID 14061137) is [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]1O.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate?
The InChIKey is ZDDYROFVYQUUSR-DIHPLBBDSA-N. The full InChI is InChI=1S/C22H34O5/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(24)10-18(26-14(5)23)22(6,25)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3/t15-,16+,17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate?
[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate is sourced from PubChem (CID 14061137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).