2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

About 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14413766) has the molecular formula C15H23ClO10 and a molecular weight of 398.79 g/mol. Its IUPAC name is 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	14413766
Molecular Formula	C15H23ClO10
Molecular Weight	398.79 g/mol
Exact Mass	398.10
IUPAC Name	2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	OCC1OC(OC2OC3CC4C(O)C(Cl)C(O)(CO3)C24)C(O)C(O)C1O
InChI	InChI=1S/C15H23ClO10/c16-12-8(18)4-1-6-23-3-15(12,22)7(4)13(25-6)26-14-11(21)10(20)9(19)5(2-17)24-14/h4-14,17-22H,1-3H2
InChIKey	JWOORQMSHBLSDU-UHFFFAOYSA-N
XLogP	-3.15
TPSA	158.30 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.79
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14413766) is 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2OC3CC4C(O)C(Cl)C(O)(CO3)C24)C(O)C(O)C1O.

What is the InChIKey of 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JWOORQMSHBLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO10/c16-12-8(18)4-1-6-23-3-15(12,22)7(4)13(25-6)26-14-11(21)10(20)9(19)5(2-17)24-14/h4-14,17-22H,1-3H2.

What are the key properties of 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.79 g/mol, XLogP of -3.15, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14413766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).