4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol

C6H10O3 — CID 171562837

IUPAC4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCC1COC2OC2C1O
InChIInChI=1S/C6H10O3/c1-3-2-8-6-5(9-6)4(3)7/h3-7H,2H2,1H3
InChIKeyPTVYBNIIOAAMPW-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.26
Rot. Bonds

About 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol

4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 171562837) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID171562837
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCC1COC2OC2C1O
InChIInChI=1S/C6H10O3/c1-3-2-8-6-5(9-6)4(3)7/h3-7H,2H2,1H3
InChIKeyPTVYBNIIOAAMPW-UHFFFAOYSA-N
XLogP-0.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 98289950
(1R,2R,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 13145602
(1S,2S,3R,4S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 131176478
(4R,5S,6R,7S)-2,8-dioxabicyclo[3.2.1]octane-4,6,7-triol
CID 178051967
ethane;(2S,3R,4S,5S)-2,3,5-trimethyloxan-4-ol
CID 144983019
2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 171620800
(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
CID 11366658
(4aS,7R,8R,8aR)-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 70997121
1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol
CID 22967114
(3S,3aR,6R,6aS)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59997534
3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 22082039
(3S,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 168912924

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 171562837) is 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol is CC1COC2OC2C1O.
What is the InChIKey of 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is PTVYBNIIOAAMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-2-8-6-5(9-6)4(3)7/h3-7H,2H2,1H3.
What are the key properties of 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 130.14 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 171562837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).