(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol

C8H14O4 — CID 67724921

IUPAC(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
SMILESCC1(C)O[C@@H]2C[C@@H](CO)OC21O
InChIInChI=1S/C8H14O4/c1-7(2)8(10)6(12-7)3-5(4-9)11-8/h5-6,9-10H,3-4H2,1-2H3/t5-,6+,8?/m0/s1
InChIKeyQYYIZRNYQTXRGN-FWHJPCMOSA-N
MW174.20 g/mol
LogP-0.37
Rot. Bonds1

About (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol

(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol (PubChem CID 67724921) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol.

Molecular Properties

Compound Name(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
PubChem CID67724921
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
SMILESCC1(C)O[C@@H]2C[C@@H](CO)OC21O
InChIInChI=1S/C8H14O4/c1-7(2)8(10)6(12-7)3-5(4-9)11-8/h5-6,9-10H,3-4H2,1-2H3/t5-,6+,8?/m0/s1
InChIKeyQYYIZRNYQTXRGN-FWHJPCMOSA-N
XLogP-0.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol with MolForge

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Related Compounds

[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 10986806
actinium;(6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 18716206
(6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 15923819
[2,3-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl hypofluorite
CID 144800138
(2-methyl-2-prop-1-en-2-yl-1,3-dioxolan-4-yl)methanol
CID 130147634
[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 71445983
[(3S,5S)-5-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methanol
CID 163541626
[(3aS,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 143157562
[(4R,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]methanol
CID 11344917
(1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl)methanol
CID 86256502
5-(hydroxymethyl)-2,3-dimethyloxolan-3-ol
CID 89394802
cyclopentyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 170902556

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
The IUPAC name of (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol (CID 67724921) is (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol.
What is the SMILES notation for (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
The canonical SMILES for (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol is CC1(C)O[C@@H]2C[C@@H](CO)OC21O.
What is the InChIKey of (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
The InChIKey is QYYIZRNYQTXRGN-FWHJPCMOSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(2)8(10)6(12-7)3-5(4-9)11-8/h5-6,9-10H,3-4H2,1-2H3/t5-,6+,8?/m0/s1.
What are the key properties of (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
(3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol has a molecular weight of 174.20 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(hydroxymethyl)-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol is sourced from PubChem (CID 67724921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).