[5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate

C25H38O5 — CID 123750720

IUPAC[5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate
SMILESC=C1CCC2C1(C)CCC1(C3(C)CCC(OC(C)=O)CC3COC(C)=O)CC21CO
InChIInChI=1S/C25H38O5/c1-16-6-7-21-22(16,4)10-11-25(14-24(21,25)15-26)23(5)9-8-20(30-18(3)28)12-19(23)13-29-17(2)27/h19-21,26H,1,6-15H2,2-5H3
InChIKeyLHPPBDIZBQWOBS-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.42
Rot. Bonds5

About [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate

[5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate (PubChem CID 123750720) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate
PubChem CID123750720
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate
SMILESC=C1CCC2C1(C)CCC1(C3(C)CCC(OC(C)=O)CC3COC(C)=O)CC21CO
InChIInChI=1S/C25H38O5/c1-16-6-7-21-22(16,4)10-11-25(14-24(21,25)15-26)23(5)9-8-20(30-18(3)28)12-19(23)13-29-17(2)27/h19-21,26H,1,6-15H2,2-5H3
InChIKeyLHPPBDIZBQWOBS-UHFFFAOYSA-N
XLogP4.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
CID 76726098
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
CID 123708988
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
[(3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexyl] acetate
CID 122536997
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(2,3-dihydroindol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-acetyloxy-2-methylcyclohexyl]methyl acetate
CID 90423686
[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726187
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
CID 4212984
[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate
CID 11046635
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-3-cyclohexyl-2-methylcyclohexyl]methyl acetate
CID 14943224

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate?
The IUPAC name of [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate (CID 123750720) is [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate?
The canonical SMILES for [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate is C=C1CCC2C1(C)CCC1(C3(C)CCC(OC(C)=O)CC3COC(C)=O)CC21CO.
What is the InChIKey of [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate?
The InChIKey is LHPPBDIZBQWOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-16-6-7-21-22(16,4)10-11-25(14-24(21,25)15-26)23(5)9-8-20(30-18(3)28)12-19(23)13-29-17(2)27/h19-21,26H,1,6-15H2,2-5H3.
What are the key properties of [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate?
[5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate has a molecular weight of 418.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-[6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-2-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 123750720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).