[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate

C22H34O4 — CID 71466878

IUPAC[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
SMILESC=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1
InChIInChI=1S/C22H34O4/c1-15(2)19-9-6-16(3)20(24)12-13-22(5)21(26-22)11-8-18(7-10-19)14-25-17(4)23/h7,19-21,24H,1,3,6,8-14H2,2,4-5H3/b18-7+/t19-,20+,21+,22+/m0/s1
InChIKeyPQTMOQSFGGWIEJ-XTZZMDRSSA-N
MW362.51 g/mol
LogP4.49
Rot. Bonds3

About [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate

[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate (PubChem CID 71466878) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
PubChem CID71466878
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
SMILESC=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1
InChIInChI=1S/C22H34O4/c1-15(2)19-9-6-16(3)20(24)12-13-22(5)21(26-22)11-8-18(7-10-19)14-25-17(4)23/h7,19-21,24H,1,3,6,8-14H2,2,4-5H3/b18-7+/t19-,20+,21+,22+/m0/s1
InChIKeyPQTMOQSFGGWIEJ-XTZZMDRSSA-N
XLogP4.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
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 [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate?
The IUPAC name of [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate (CID 71466878) is [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate.
What is the SMILES notation for [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate?
The canonical SMILES for [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate is C=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1.
What is the InChIKey of [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate?
The InChIKey is PQTMOQSFGGWIEJ-XTZZMDRSSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)19-9-6-16(3)20(24)12-13-22(5)21(26-22)11-8-18(7-10-19)14-25-17(4)23/h7,19-21,24H,1,3,6,8-14H2,2,4-5H3/b18-7+/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate?
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate is sourced from PubChem (CID 71466878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).