(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol

C7H12O4 — CID 122596436

IUPAC(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCOC1C(O)C2OC2O[C@H]1C
InChIInChI=1S/C7H12O4/c1-3-5(9-2)4(8)6-7(10-3)11-6/h3-8H,1-2H3/t3-,4?,5?,6?,7?/m0/s1
InChIKeyDVOYYGUABJWAQP-XCASYZLESA-N
MW160.17 g/mol
LogP-0.49
Rot. Bonds1

About (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol

(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 122596436) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID122596436
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCOC1C(O)C2OC2O[C@H]1C
InChIInChI=1S/C7H12O4/c1-3-5(9-2)4(8)6-7(10-3)11-6/h3-8H,1-2H3/t3-,4?,5?,6?,7?/m0/s1
InChIKeyDVOYYGUABJWAQP-XCASYZLESA-N
XLogP-0.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-3,5-dimethoxy-2,6-dimethyloxan-4-ol
CID 129044489
(2R,3S,4S,5S,6S)-5-methoxy-6-methyloxane-2,3,4-triol
CID 156614259
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 15973770
(3S,4S,5S,6R)-3-methoxy-6-methyloxane-2,4,5-triol
CID 129188331
(3S)-3,4,5-trimethoxy-2,6-dimethyloxane
CID 129044476
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282
ethane;(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-ol
CID 142172396
(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol
CID 130928120
(2R,4R,5R)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol;bis((2R,4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol);(2R,4R,5S)-5-methoxy-2,6-dimethyloxane-3,4-diol
CID 157104198
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 122596436) is (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol is COC1C(O)C2OC2O[C@H]1C.
What is the InChIKey of (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is DVOYYGUABJWAQP-XCASYZLESA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5(9-2)4(8)6-7(10-3)11-6/h3-8H,1-2H3/t3-,4?,5?,6?,7?/m0/s1.
What are the key properties of (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol?
(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 160.17 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 122596436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).