(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione

C13H16O5 — CID 146684411

IUPAC(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione
SMILESCO[C@H]1C2=C(C(=O)O[C@@H](C)[C@H]2O)[C@H]2CCC(=O)[C@H]21
InChIInChI=1S/C13H16O5/c1-5-11(15)10-9(13(16)18-5)6-3-4-7(14)8(6)12(10)17-2/h5-6,8,11-12,15H,3-4H2,1-2H3/t5-,6-,8-,11+,12+/m0/s1
InChIKeyHHAQCJVEHVPEJC-JXCMNVCGSA-N
MW252.27 g/mol
LogP0.21
Rot. Bonds1

About (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione

(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione (PubChem CID 146684411) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione.

Molecular Properties

Compound Name(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione
PubChem CID146684411
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione
SMILESCO[C@H]1C2=C(C(=O)O[C@@H](C)[C@H]2O)[C@H]2CCC(=O)[C@H]21
InChIInChI=1S/C13H16O5/c1-5-11(15)10-9(13(16)18-5)6-3-4-7(14)8(6)12(10)17-2/h5-6,8,11-12,15H,3-4H2,1-2H3/t5-,6-,8-,11+,12+/m0/s1
InChIKeyHHAQCJVEHVPEJC-JXCMNVCGSA-N
XLogP0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione?
The IUPAC name of (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione (CID 146684411) is (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione.
What is the SMILES notation for (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione?
The canonical SMILES for (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione is CO[C@H]1C2=C(C(=O)O[C@@H](C)[C@H]2O)[C@H]2CCC(=O)[C@H]21.
What is the InChIKey of (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione?
The InChIKey is HHAQCJVEHVPEJC-JXCMNVCGSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-11(15)10-9(13(16)18-5)6-3-4-7(14)8(6)12(10)17-2/h5-6,8,11-12,15H,3-4H2,1-2H3/t5-,6-,8-,11+,12+/m0/s1.
What are the key properties of (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione?
(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione has a molecular weight of 252.27 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione is sourced from PubChem (CID 146684411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).