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

C17H28O4 — CID 4867541

IUPAC[2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate
SMILESCC(=O)OCC12CC1(C)C1CC(C)(C)CC1CC2(O)CO
InChIInChI=1S/C17H28O4/c1-11(19)21-10-16-8-15(16,4)13-7-14(2,3)5-12(13)6-17(16,20)9-18/h12-13,18,20H,5-10H2,1-4H3
InChIKeyAIDZBPIBBVPRNL-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.13
Rot. Bonds3

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

[2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate (PubChem CID 4867541) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate.

Molecular Properties

Compound Name[2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate
PubChem CID4867541
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate
SMILESCC(=O)OCC12CC1(C)C1CC(C)(C)CC1CC2(O)CO
InChIInChI=1S/C17H28O4/c1-11(19)21-10-16-8-15(16,4)13-7-14(2,3)5-12(13)6-17(16,20)9-18/h12-13,18,20H,5-10H2,1-4H3
InChIKeyAIDZBPIBBVPRNL-UHFFFAOYSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 126689438
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
CID 59906669
CID 59906669
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate
CID 11141892
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
[(1S,2S,4R,5R)-5-bromo-2,4-dichloro-5-(chloromethyl)-1-methylcyclohexyl]methyl acetate
CID 163111128
(1-aminocyclopropyl)methyl acetate
CID 150213578
(3,3-dimethyl-8-bicyclo[3.2.1]octanyl)methanol
CID 115013484

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate?
The IUPAC name of [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate (CID 4867541) is [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate.
What is the SMILES notation for [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate?
The canonical SMILES for [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate is CC(=O)OCC12CC1(C)C1CC(C)(C)CC1CC2(O)CO.
What is the InChIKey of [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate?
The InChIKey is AIDZBPIBBVPRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(19)21-10-16-8-15(16,4)13-7-14(2,3)5-12(13)6-17(16,20)9-18/h12-13,18,20H,5-10H2,1-4H3.
What are the key properties of [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate?
[2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate has a molecular weight of 296.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-1a-yl]methyl acetate is sourced from PubChem (CID 4867541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).