8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one

C10H14O4 — CID 4662975

IUPAC8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESCC1(O)CCC23OC(=O)CC2CC1O3
InChIInChI=1S/C10H14O4/c1-9(12)2-3-10-6(4-7(9)13-10)5-8(11)14-10/h6-7,12H,2-5H2,1H3
InChIKeyFGQRDVBAKJCOIQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.58
Rot. Bonds

About 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one

8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one (PubChem CID 4662975) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one.

Molecular Properties

Compound Name8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
PubChem CID4662975
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESCC1(O)CCC23OC(=O)CC2CC1O3
InChIInChI=1S/C10H14O4/c1-9(12)2-3-10-6(4-7(9)13-10)5-8(11)14-10/h6-7,12H,2-5H2,1H3
InChIKeyFGQRDVBAKJCOIQ-UHFFFAOYSA-N
XLogP0.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3aS,6R,7S,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 162919704
(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 11969616
(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
CID 11311639
3-[5-(1,3-Dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
CID 12791185
3-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)propanoic acid
CID 13104460
3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
CID 70510511
tert-butyl (1R,2S,3S,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 15342727
tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 15342728
(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 46223444
(5R,8R,10R)-10-(3-hydroxypropyl)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-1,3,9-trioxaspiro[4.5]decan-2-one
CID 53360795
2,7,12-Trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
CID 72796567
6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 75154102

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The IUPAC name of 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one (CID 4662975) is 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one.
What is the SMILES notation for 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The canonical SMILES for 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one is CC1(O)CCC23OC(=O)CC2CC1O3.
What is the InChIKey of 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The InChIKey is FGQRDVBAKJCOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-9(12)2-3-10-6(4-7(9)13-10)5-8(11)14-10/h6-7,12H,2-5H2,1H3.
What are the key properties of 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one is sourced from PubChem (CID 4662975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).