(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol

C9H14O5 — CID 101357740

IUPAC(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol
SMILESOC[C@@H]1O[C@@]2(O)CC[C@H]3OC[C@]1(O)[C@H]32
InChIInChI=1S/C9H14O5/c10-3-6-8(11)4-13-5-1-2-9(12,14-6)7(5)8/h5-7,10-12H,1-4H2/t5-,6+,7+,8-,9+/m1/s1
InChIKeyGUQZMYNMQJIAJP-NXRLNHOXSA-N
MW202.21 g/mol
LogP-1.39
Rot. Bonds1

About (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol

(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol (PubChem CID 101357740) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol.

Molecular Properties

Compound Name(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol
PubChem CID101357740
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol
SMILESOC[C@@H]1O[C@@]2(O)CC[C@H]3OC[C@]1(O)[C@H]32
InChIInChI=1S/C9H14O5/c10-3-6-8(11)4-13-5-1-2-9(12,14-6)7(5)8/h5-7,10-12H,1-4H2/t5-,6+,7+,8-,9+/m1/s1
InChIKeyGUQZMYNMQJIAJP-NXRLNHOXSA-N
XLogP-1.39
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol?
The IUPAC name of (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol (CID 101357740) is (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol.
What is the SMILES notation for (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol?
The canonical SMILES for (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol is OC[C@@H]1O[C@@]2(O)CC[C@H]3OC[C@]1(O)[C@H]32.
What is the InChIKey of (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol?
The InChIKey is GUQZMYNMQJIAJP-NXRLNHOXSA-N. The full InChI is InChI=1S/C9H14O5/c10-3-6-8(11)4-13-5-1-2-9(12,14-6)7(5)8/h5-7,10-12H,1-4H2/t5-,6+,7+,8-,9+/m1/s1.
What are the key properties of (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol?
(1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol has a molecular weight of 202.21 g/mol, XLogP of -1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7R,10S)-3-(hydroxymethyl)-2,6-dioxatricyclo[5.2.1.04,10]decane-1,4-diol is sourced from PubChem (CID 101357740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).