(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one

C10H14O4 — CID 11969616

IUPAC(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESC[C@@]1(O)CC[C@@]23OC(=O)CC2C[C@@H]1O3
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/t6?,7-,9+,10+/m0/s1
InChIKeyFGQRDVBAKJCOIQ-ZGFSTQBOSA-N
MW198.22 g/mol
LogP0.58
Rot. Bonds

About (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one

(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one (PubChem CID 11969616) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one.

Molecular Properties

Compound Name(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
PubChem CID11969616
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESC[C@@]1(O)CC[C@@]23OC(=O)CC2C[C@@H]1O3
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/t6?,7-,9+,10+/m0/s1
InChIKeyFGQRDVBAKJCOIQ-ZGFSTQBOSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The IUPAC name of (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one (CID 11969616) is (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one.
What is the SMILES notation for (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The canonical SMILES for (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one is C[C@@]1(O)CC[C@@]23OC(=O)CC2C[C@@H]1O3.
What is the InChIKey of (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The InChIKey is FGQRDVBAKJCOIQ-ZGFSTQBOSA-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/t6?,7-,9+,10+/m0/s1.
What are the key properties of (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one?
(1R,7S,8R)-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 (1R,7S,8R)-8-hydroxy-8-methyl-2,11-dioxatricyclo[5.3.1.01,5]undecan-3-one is sourced from PubChem (CID 11969616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).