methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate

C18H30O7 — CID 163064446

IUPACmethyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
SMILESCOC(=O)C1C(C)CC(O)C2C(C)(C)C(OC(C)=O)C(C)(CO)C12O
InChIInChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3
InChIKeyLKOUBWVSURQBDA-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate

methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 163064446) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
PubChem CID163064446
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
SMILESCOC(=O)C1C(C)CC(O)C2C(C)(C)C(OC(C)=O)C(C)(CO)C12O
InChIInChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3
InChIKeyLKOUBWVSURQBDA-UHFFFAOYSA-N
XLogP0.49
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate with MolForge

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Related Compounds

[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 637196
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10317396
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury
CID 15074977
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate?
The IUPAC name of methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate (CID 163064446) is methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate is COC(=O)C1C(C)CC(O)C2C(C)(C)C(OC(C)=O)C(C)(CO)C12O.
What is the InChIKey of methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate?
The InChIKey is LKOUBWVSURQBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3.
What are the key properties of methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate?
methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 163064446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).