(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol

C8H14O5 — CID 89359599

IUPAC(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
SMILESCC1(C)OC2(CO)O[C@@H](C1O)[C@@H]2O
InChIInChI=1S/C8H14O5/c1-7(2)5(10)4-6(11)8(3-9,12-4)13-7/h4-6,9-11H,3H2,1-2H3/t4-,5?,6-,8?/m0/s1
InChIKeyDZWPBSPQGBWIRX-WINOBCFKSA-N
MW190.19 g/mol
LogP-1.40
Rot. Bonds1

About (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol

(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol (PubChem CID 89359599) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol.

Molecular Properties

Compound Name(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
PubChem CID89359599
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
SMILESCC1(C)OC2(CO)O[C@@H](C1O)[C@@H]2O
InChIInChI=1S/C8H14O5/c1-7(2)5(10)4-6(11)8(3-9,12-4)13-7/h4-6,9-11H,3H2,1-2H3/t4-,5?,6-,8?/m0/s1
InChIKeyDZWPBSPQGBWIRX-WINOBCFKSA-N
XLogP-1.40
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol?
The IUPAC name of (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol (CID 89359599) is (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol.
What is the SMILES notation for (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol?
The canonical SMILES for (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol is CC1(C)OC2(CO)O[C@@H](C1O)[C@@H]2O.
What is the InChIKey of (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol?
The InChIKey is DZWPBSPQGBWIRX-WINOBCFKSA-N. The full InChI is InChI=1S/C8H14O5/c1-7(2)5(10)4-6(11)8(3-9,12-4)13-7/h4-6,9-11H,3H2,1-2H3/t4-,5?,6-,8?/m0/s1.
What are the key properties of (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol?
(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol has a molecular weight of 190.19 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol is sourced from PubChem (CID 89359599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).