(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one

C10H16O4 — CID 11030833

IUPAC(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one
SMILESC[C@H]1C[C@H]2O[C@@H](C)C[C@@H](O)[C@H]2C(=O)O1
InChIInChI=1S/C10H16O4/c1-5-3-7(11)9-8(13-5)4-6(2)14-10(9)12/h5-9,11H,3-4H2,1-2H3/t5-,6-,7+,8+,9+/m0/s1
InChIKeyAMPMEDMDGNJCDR-OFPUPOEVSA-N
MW200.23 g/mol
LogP0.48
Rot. Bonds

About (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one

(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 11030833) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID11030833
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one
SMILESC[C@H]1C[C@H]2O[C@@H](C)C[C@@H](O)[C@H]2C(=O)O1
InChIInChI=1S/C10H16O4/c1-5-3-7(11)9-8(13-5)4-6(2)14-10(9)12/h5-9,11H,3-4H2,1-2H3/t5-,6-,7+,8+,9+/m0/s1
InChIKeyAMPMEDMDGNJCDR-OFPUPOEVSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one (CID 11030833) is (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one is C[C@H]1C[C@H]2O[C@@H](C)C[C@@H](O)[C@H]2C(=O)O1.
What is the InChIKey of (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is AMPMEDMDGNJCDR-OFPUPOEVSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-3-7(11)9-8(13-5)4-6(2)14-10(9)12/h5-9,11H,3-4H2,1-2H3/t5-,6-,7+,8+,9+/m0/s1.
What are the key properties of (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one?
(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 200.23 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 11030833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).