[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate

C25H38O4 — CID 163012964

IUPAC[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate
SMILESCC(=O)OC1(C)C2CC=C(C=O)C1C(C)(C(C)CCC=C(C)C)C(C(C)=O)CC2
InChIInChI=1S/C25H38O4/c1-16(2)9-8-10-17(3)24(6)22(18(4)27)14-13-21-12-11-20(15-26)23(24)25(21,7)29-19(5)28/h9,11,15,17,21-23H,8,10,12-14H2,1-7H3
InChIKeyHPSPFNDWQCDWLW-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.46
Rot. Bonds7

About [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate

[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate (PubChem CID 163012964) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate.

Molecular Properties

Compound Name[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate
PubChem CID163012964
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate
SMILESCC(=O)OC1(C)C2CC=C(C=O)C1C(C)(C(C)CCC=C(C)C)C(C(C)=O)CC2
InChIInChI=1S/C25H38O4/c1-16(2)9-8-10-17(3)24(6)22(18(4)27)14-13-21-12-11-20(15-26)23(24)25(21,7)29-19(5)28/h9,11,15,17,21-23H,8,10,12-14H2,1-7H3
InChIKeyHPSPFNDWQCDWLW-UHFFFAOYSA-N
XLogP5.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,12-dihydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 76521997
[(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
[(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
[(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
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-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 163104079
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 101201587
[(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
(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
(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
(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
(3R,3aS,7aS)-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 162846382
6-methyl-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858674

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate?
The IUPAC name of [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) is [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate.
What is the SMILES notation for [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate?
The canonical SMILES for [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate is CC(=O)OC1(C)C2CC=C(C=O)C1C(C)(C(C)CCC=C(C)C)C(C(C)=O)CC2.
What is the InChIKey of [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate?
The InChIKey is HPSPFNDWQCDWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-16(2)9-8-10-17(3)24(6)22(18(4)27)14-13-21-12-11-20(15-26)23(24)25(21,7)29-19(5)28/h9,11,15,17,21-23H,8,10,12-14H2,1-7H3.
What are the key properties of [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate?
[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate has a molecular weight of 402.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate is sourced from PubChem (CID 163012964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).