(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C10H14O4 — CID 76764610

IUPAC(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@]12C(=O)OC[C@H]1[C@@H]1CC[C@@]2(CO)O1
InChIInChI=1S/C10H14O4/c1-9-6(4-13-8(9)12)7-2-3-10(9,5-11)14-7/h6-7,11H,2-5H2,1H3/t6-,7-,9+,10-/m0/s1
InChIKeyOBAIUTJYFWJPNC-MFDQJXRNSA-N
MW198.22 g/mol
LogP0.09
Rot. Bonds1

About (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 76764610) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID76764610
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@]12C(=O)OC[C@H]1[C@@H]1CC[C@@]2(CO)O1
InChIInChI=1S/C10H14O4/c1-9-6(4-13-8(9)12)7-2-3-10(9,5-11)14-7/h6-7,11H,2-5H2,1H3/t6-,7-,9+,10-/m0/s1
InChIKeyOBAIUTJYFWJPNC-MFDQJXRNSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 76764610) is (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is C[C@]12C(=O)OC[C@H]1[C@@H]1CC[C@@]2(CO)O1.
What is the InChIKey of (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is OBAIUTJYFWJPNC-MFDQJXRNSA-N. The full InChI is InChI=1S/C10H14O4/c1-9-6(4-13-8(9)12)7-2-3-10(9,5-11)14-7/h6-7,11H,2-5H2,1H3/t6-,7-,9+,10-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-1-(hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 76764610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).