[(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate

C22H34O4 — CID 71508747

IUPAC[(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
SMILESC=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](O)/C=C(/COC(C)=O)CC[C@H]1O
InChIInChI=1S/C22H34O4/c1-15(2)20-11-9-16(3)7-6-8-17(4)21(24)12-10-19(13-22(20)25)14-26-18(5)23/h7,13,20-22,24-25H,1,4,6,8-12,14H2,2-3,5H3/b16-7+,19-13+/t20-,21-,22+/m1/s1
InChIKeyGLBQKJFXGBBJNG-FMLVVCRTSA-N
MW362.51 g/mol
LogP4.25
Rot. Bonds3

About [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate

[(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate (PubChem CID 71508747) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
PubChem CID71508747
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
SMILESC=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](O)/C=C(/COC(C)=O)CC[C@H]1O
InChIInChI=1S/C22H34O4/c1-15(2)20-11-9-16(3)7-6-8-17(4)21(24)12-10-19(13-22(20)25)14-26-18(5)23/h7,13,20-22,24-25H,1,4,6,8-12,14H2,2-3,5H3/b16-7+,19-13+/t20-,21-,22+/m1/s1
InChIKeyGLBQKJFXGBBJNG-FMLVVCRTSA-N
XLogP4.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The IUPAC name of [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate (CID 71508747) is [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The canonical SMILES for [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate is C=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](O)/C=C(/COC(C)=O)CC[C@H]1O.
What is the InChIKey of [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The InChIKey is GLBQKJFXGBBJNG-FMLVVCRTSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)20-11-9-16(3)7-6-8-17(4)21(24)12-10-19(13-22(20)25)14-26-18(5)23/h7,13,20-22,24-25H,1,4,6,8-12,14H2,2-3,5H3/b16-7+,19-13+/t20-,21-,22+/m1/s1.
What are the key properties of [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
[(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4R,7E,12R)-3,12-dihydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate is sourced from PubChem (CID 71508747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).