(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C7H12O3 — CID 118517804

IUPAC(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC[C@H]1O[C@H](C)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C7H12O3/c1-3-5(8)7-6(10-7)4(2)9-3/h3-8H,1-2H3/t3-,4-,5-,6+,7-/m1/s1
InChIKeyBZNRRTALKXNBFQ-BNWJMWRWSA-N
MW144.17 g/mol
LogP-0.08
Rot. Bonds

About (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 118517804) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID118517804
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC[C@H]1O[C@H](C)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C7H12O3/c1-3-5(8)7-6(10-7)4(2)9-3/h3-8H,1-2H3/t3-,4-,5-,6+,7-/m1/s1
InChIKeyBZNRRTALKXNBFQ-BNWJMWRWSA-N
XLogP-0.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol with MolForge

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Related Compounds

(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 14212572
(3S,7S)-2,6-dioxatricyclo[3.3.0.03,7]octane-4,8-diol
CID 140835106
5-iodo-2,6-dimethyloxane-3,4-diol
CID 59426747
(3R,4R,6S)-2,4,5,6-tetramethyloxan-3-ol
CID 91529675
(2R,5S)-4-amino-2,6-dimethyloxane-3,5-diol
CID 89232142
(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol
CID 12528736
(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;(1S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
CID 159595589
(1R,3S,4S,5S,7S,8R,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
CID 125484587
(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 132513322
(2S,3R,4S,5R,6S)-5-amino-2,6-dimethyloxane-3,4-diol
CID 59078216
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 118517804) is (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is C[C@H]1O[C@H](C)[C@@H]2O[C@@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is BZNRRTALKXNBFQ-BNWJMWRWSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-5(8)7-6(10-7)4(2)9-3/h3-8H,1-2H3/t3-,4-,5-,6+,7-/m1/s1.
What are the key properties of (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 144.17 g/mol, XLogP of -0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 118517804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).