methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate

C12H20O4 — CID 11107105

IUPACmethyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@]2(C)OCCC[C@H]2O1
InChIInChI=1S/C12H20O4/c1-12-6-5-9(8-11(13)14-2)16-10(12)4-3-7-15-12/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyGVEXRSABPCCEGM-FOGDFJRCSA-N
MW228.29 g/mol
LogP1.67
Rot. Bonds2

About methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate

methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate (PubChem CID 11107105) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
PubChem CID11107105
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@]2(C)OCCC[C@H]2O1
InChIInChI=1S/C12H20O4/c1-12-6-5-9(8-11(13)14-2)16-10(12)4-3-7-15-12/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyGVEXRSABPCCEGM-FOGDFJRCSA-N
XLogP1.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aR)-4a-methyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 134989504
(4aS,8aS)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11829867
Methyl 3-[2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxan-2-yl]propanoate
CID 68200122
Ethyl 2,2-bis(oxan-2-yl)acetate
CID 68282580
Diethyl 2-(1,4-dioxan-2-yl)hexanedioate
CID 89522842
methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate
CID 118320779
Methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate
CID 118320780
[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 129130194
5,8-Dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione
CID 134180064
methyl 2-[(2R,4aR,6R,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 10660856
(1S,3R,7S,10R)-7-methyl-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 10944142
(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11008347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate (CID 11107105) is methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate is COC(=O)C[C@H]1CC[C@]2(C)OCCC[C@H]2O1.
What is the InChIKey of methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
The InChIKey is GVEXRSABPCCEGM-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H20O4/c1-12-6-5-9(8-11(13)14-2)16-10(12)4-3-7-15-12/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate has a molecular weight of 228.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate is sourced from PubChem (CID 11107105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).