[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate

C22H34O5 — CID 162880334

IUPAC[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1/C(C=O)=C\C[C@H]2O[C@]2(C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C
InChIInChI=1S/C22H34O5/c1-14(2)7-6-8-15(3)21-18(13-26-16(4)24)17(12-23)9-10-20-22(5,27-20)11-19(21)25/h7,9,12,15,18-21,25H,6,8,10-11,13H2,1-5H3/b17-9-/t15-,18-,19-,20-,21+,22-/m1/s1
InChIKeyUCDYQMDWYRMCHG-HCNZJBPCSA-N
MW378.51 g/mol
LogP3.60
Rot. Bonds7

About [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate

[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate (PubChem CID 162880334) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
PubChem CID162880334
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1/C(C=O)=C\C[C@H]2O[C@]2(C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C
InChIInChI=1S/C22H34O5/c1-14(2)7-6-8-15(3)21-18(13-26-16(4)24)17(12-23)9-10-20-22(5,27-20)11-19(21)25/h7,9,12,15,18-21,25H,6,8,10-11,13H2,1-5H3/b17-9-/t15-,18-,19-,20-,21+,22-/m1/s1
InChIKeyUCDYQMDWYRMCHG-HCNZJBPCSA-N
XLogP3.60
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
CID 162873867
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767
[(1R,4S,6R,10R)-7-formyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 162973994
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163012964
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
CID 23655640
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
CID 162828692
(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 14285716

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate?
The IUPAC name of [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate (CID 162880334) is [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate.
What is the SMILES notation for [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate?
The canonical SMILES for [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate is CC(=O)OC[C@@H]1/C(C=O)=C\C[C@H]2O[C@]2(C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C.
What is the InChIKey of [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate?
The InChIKey is UCDYQMDWYRMCHG-HCNZJBPCSA-N. The full InChI is InChI=1S/C22H34O5/c1-14(2)7-6-8-15(3)21-18(13-26-16(4)24)17(12-23)9-10-20-22(5,27-20)11-19(21)25/h7,9,12,15,18-21,25H,6,8,10-11,13H2,1-5H3/b17-9-/t15-,18-,19-,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate?
[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate has a molecular weight of 378.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate is sourced from PubChem (CID 162880334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).