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

C13H20O5 — CID 163446490

IUPACmethyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2OC(=O)[C@@H](C)[C@@H](C)[C@H]2O1
InChIInChI=1S/C13H20O5/c1-7-8(2)13(15)18-10-5-4-9(17-12(7)10)6-11(14)16-3/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10+,12-/m1/s1
InChIKeyKZOBWDNWSSXHFH-RACFRTOFSA-N
MW256.30 g/mol
LogP1.29
Rot. Bonds2

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

methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 163446490) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
PubChem CID163446490
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2OC(=O)[C@@H](C)[C@@H](C)[C@H]2O1
InChIInChI=1S/C13H20O5/c1-7-8(2)13(15)18-10-5-4-9(17-12(7)10)6-11(14)16-3/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10+,12-/m1/s1
InChIKeyKZOBWDNWSSXHFH-RACFRTOFSA-N
XLogP1.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate (CID 163446490) is methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2OC(=O)[C@@H](C)[C@@H](C)[C@H]2O1.
What is the InChIKey of methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is KZOBWDNWSSXHFH-RACFRTOFSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-8(2)13(15)18-10-5-4-9(17-12(7)10)6-11(14)16-3/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10+,12-/m1/s1.
What are the key properties of methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 256.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 163446490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).