(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol

C12H21O8P — CID 57342897

IUPAC(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
SMILESCCOP(=O)(CC1[C@H]2OC3OC([C@@H]2O)[C@H](O)[C@H]1O3)OCC
InChIInChI=1S/C12H21O8P/c1-3-16-21(15,17-4-2)5-6-9-7(13)11-8(14)10(6)19-12(18-9)20-11/h6-14H,3-5H2,1-2H3/t6?,7-,8-,9-,10+,11?,12?/m1/s1
InChIKeyGMMPUZLVHXVQMH-IOPMLCHLSA-N
MW324.27 g/mol
LogP0.07
Rot. Bonds6

About (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol

(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol (PubChem CID 57342897) has the molecular formula C12H21O8P and a molecular weight of 324.27 g/mol. Its IUPAC name is (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol.

Molecular Properties

Compound Name(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
PubChem CID57342897
Molecular FormulaC12H21O8P
Molecular Weight324.27 g/mol
Exact Mass324.10
IUPAC Name(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
SMILESCCOP(=O)(CC1[C@H]2OC3OC([C@@H]2O)[C@H](O)[C@H]1O3)OCC
InChIInChI=1S/C12H21O8P/c1-3-16-21(15,17-4-2)5-6-9-7(13)11-8(14)10(6)19-12(18-9)20-11/h6-14H,3-5H2,1-2H3/t6?,7-,8-,9-,10+,11?,12?/m1/s1
InChIKeyGMMPUZLVHXVQMH-IOPMLCHLSA-N
XLogP0.07
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
The IUPAC name of (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol (CID 57342897) is (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol.
What is the SMILES notation for (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
The canonical SMILES for (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol is CCOP(=O)(CC1[C@H]2OC3OC([C@@H]2O)[C@H](O)[C@H]1O3)OCC.
What is the InChIKey of (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
The InChIKey is GMMPUZLVHXVQMH-IOPMLCHLSA-N. The full InChI is InChI=1S/C12H21O8P/c1-3-16-21(15,17-4-2)5-6-9-7(13)11-8(14)10(6)19-12(18-9)20-11/h6-14H,3-5H2,1-2H3/t6?,7-,8-,9-,10+,11?,12?/m1/s1.
What are the key properties of (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol has a molecular weight of 324.27 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol is sourced from PubChem (CID 57342897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).