(7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one

C11H16O4 — CID 170990139

IUPAC(7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one
SMILESCOC1=CC(=O)OC2C1CO[C@@H](C)[C@H]2C
InChIInChI=1S/C11H16O4/c1-6-7(2)14-5-8-9(13-3)4-10(12)15-11(6)8/h4,6-8,11H,5H2,1-3H3/t6-,7+,8?,11?/m1/s1
InChIKeyUKOGHKLGIQJYJB-GIFGPCTOSA-N
MW212.24 g/mol
LogP1.11
Rot. Bonds1

About (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one

(7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one (PubChem CID 170990139) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name(7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one
PubChem CID170990139
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one
SMILESCOC1=CC(=O)OC2C1CO[C@@H](C)[C@H]2C
InChIInChI=1S/C11H16O4/c1-6-7(2)14-5-8-9(13-3)4-10(12)15-11(6)8/h4,6-8,11H,5H2,1-3H3/t6-,7+,8?,11?/m1/s1
InChIKeyUKOGHKLGIQJYJB-GIFGPCTOSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one?
The IUPAC name of (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one (CID 170990139) is (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one.
What is the SMILES notation for (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one?
The canonical SMILES for (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one is COC1=CC(=O)OC2C1CO[C@@H](C)[C@H]2C.
What is the InChIKey of (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one?
The InChIKey is UKOGHKLGIQJYJB-GIFGPCTOSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-7(2)14-5-8-9(13-3)4-10(12)15-11(6)8/h4,6-8,11H,5H2,1-3H3/t6-,7+,8?,11?/m1/s1.
What are the key properties of (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one?
(7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-4-methoxy-7,8-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 170990139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).