(1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one

C10H14O5 — CID 46886739

IUPAC(1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
SMILESC[C@]12O[C@@H]3OC(=O)[C@H]1[C@H](C[C@@H]2O)[C@@H]3CO
InChIInChI=1S/C10H14O5/c1-10-6(12)2-4-5(3-11)9(15-10)14-8(13)7(4)10/h4-7,9,11-12H,2-3H2,1H3/t4-,5+,6+,7-,9+,10-/m1/s1
InChIKeyATFJUGCMEQBNLH-ZMMQRQPWSA-N
MW214.22 g/mol
LogP-0.74
Rot. Bonds1

About (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one

(1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one (PubChem CID 46886739) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one.

Molecular Properties

Compound Name(1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
PubChem CID46886739
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
SMILESC[C@]12O[C@@H]3OC(=O)[C@H]1[C@H](C[C@@H]2O)[C@@H]3CO
InChIInChI=1S/C10H14O5/c1-10-6(12)2-4-5(3-11)9(15-10)14-8(13)7(4)10/h4-7,9,11-12H,2-3H2,1H3/t4-,5+,6+,7-,9+,10-/m1/s1
InChIKeyATFJUGCMEQBNLH-ZMMQRQPWSA-N
XLogP-0.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
The IUPAC name of (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one (CID 46886739) is (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one.
What is the SMILES notation for (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
The canonical SMILES for (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one is C[C@]12O[C@@H]3OC(=O)[C@H]1[C@H](C[C@@H]2O)[C@@H]3CO.
What is the InChIKey of (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
The InChIKey is ATFJUGCMEQBNLH-ZMMQRQPWSA-N. The full InChI is InChI=1S/C10H14O5/c1-10-6(12)2-4-5(3-11)9(15-10)14-8(13)7(4)10/h4-7,9,11-12H,2-3H2,1H3/t4-,5+,6+,7-,9+,10-/m1/s1.
What are the key properties of (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
(1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one has a molecular weight of 214.22 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one is sourced from PubChem (CID 46886739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).