(1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol

C12H20O6 — CID 22822986

IUPAC(1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)OC[C@H]([C@H]2O[C@@]3(O)C(C)(C)[C@@]3(O)[C@H]2O)O1
InChIInChI=1S/C12H20O6/c1-9(2)11(14)8(13)7(18-12(9,11)15)6-5-16-10(3,4)17-6/h6-8,13-15H,5H2,1-4H3/t6-,7-,8+,11+,12+/m1/s1
InChIKeyLWTDDPIGCJQTQK-AWYGBSBDSA-N
MW260.29 g/mol
LogP-0.64
Rot. Bonds1

About (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol

(1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (PubChem CID 22822986) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.

Molecular Properties

Compound Name(1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
PubChem CID22822986
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)OC[C@H]([C@H]2O[C@@]3(O)C(C)(C)[C@@]3(O)[C@H]2O)O1
InChIInChI=1S/C12H20O6/c1-9(2)11(14)8(13)7(18-12(9,11)15)6-5-16-10(3,4)17-6/h6-8,13-15H,5H2,1-4H3/t6-,7-,8+,11+,12+/m1/s1
InChIKeyLWTDDPIGCJQTQK-AWYGBSBDSA-N
XLogP-0.64
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The IUPAC name of (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (CID 22822986) is (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.
What is the SMILES notation for (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The canonical SMILES for (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is CC1(C)OC[C@H]([C@H]2O[C@@]3(O)C(C)(C)[C@@]3(O)[C@H]2O)O1.
What is the InChIKey of (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The InChIKey is LWTDDPIGCJQTQK-AWYGBSBDSA-N. The full InChI is InChI=1S/C12H20O6/c1-9(2)11(14)8(13)7(18-12(9,11)15)6-5-16-10(3,4)17-6/h6-8,13-15H,5H2,1-4H3/t6-,7-,8+,11+,12+/m1/s1.
What are the key properties of (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
(1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol has a molecular weight of 260.29 g/mol, XLogP of -0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is sourced from PubChem (CID 22822986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).