(1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol

C9H14O5 — CID 163011592

IUPAC(1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol
SMILESOC[C@@]12O[C@@H]1[C@H](O)[C@H]1CCO[C@H](O)[C@@H]12
InChIInChI=1S/C9H14O5/c10-3-9-5-4(1-2-13-8(5)12)6(11)7(9)14-9/h4-8,10-12H,1-3H2/t4-,5+,6+,7+,8-,9-/m0/s1
InChIKeyMKKQRWZIDMUAHO-YQWDKWCMSA-N
MW202.21 g/mol
LogP-1.54
Rot. Bonds1

About (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol

(1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol (PubChem CID 163011592) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol.

Molecular Properties

Compound Name(1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol
PubChem CID163011592
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol
SMILESOC[C@@]12O[C@@H]1[C@H](O)[C@H]1CCO[C@H](O)[C@@H]12
InChIInChI=1S/C9H14O5/c10-3-9-5-4(1-2-13-8(5)12)6(11)7(9)14-9/h4-8,10-12H,1-3H2/t4-,5+,6+,7+,8-,9-/m0/s1
InChIKeyMKKQRWZIDMUAHO-YQWDKWCMSA-N
XLogP-1.54
TPSA82.45 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 ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol?
The IUPAC name of (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol (CID 163011592) is (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol.
What is the SMILES notation for (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol?
The canonical SMILES for (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol is OC[C@@]12O[C@@H]1[C@H](O)[C@H]1CCO[C@H](O)[C@@H]12.
What is the InChIKey of (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol?
The InChIKey is MKKQRWZIDMUAHO-YQWDKWCMSA-N. The full InChI is InChI=1S/C9H14O5/c10-3-9-5-4(1-2-13-8(5)12)6(11)7(9)14-9/h4-8,10-12H,1-3H2/t4-,5+,6+,7+,8-,9-/m0/s1.
What are the key properties of (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol?
(1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol has a molecular weight of 202.21 g/mol, XLogP of -1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decane-5,10-diol is sourced from PubChem (CID 163011592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).