(3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one

C9H14O5 — CID 11063484

IUPAC(3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
SMILESCO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C9H14O5/c1-12-9-3-6-5(2-8(11)13-6)7(4-10)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6-,7+,9-/m0/s1
InChIKeyCEVALZNMSHYICJ-LKHWLPBLSA-N
MW202.21 g/mol
LogP-0.33
Rot. Bonds2

About (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one

(3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one (PubChem CID 11063484) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one.

Molecular Properties

Compound Name(3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
PubChem CID11063484
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
SMILESCO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C9H14O5/c1-12-9-3-6-5(2-8(11)13-6)7(4-10)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6-,7+,9-/m0/s1
InChIKeyCEVALZNMSHYICJ-LKHWLPBLSA-N
XLogP-0.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?
The IUPAC name of (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one (CID 11063484) is (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one.
What is the SMILES notation for (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?
The canonical SMILES for (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one is CO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H](CO)O1.
What is the InChIKey of (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?
The InChIKey is CEVALZNMSHYICJ-LKHWLPBLSA-N. The full InChI is InChI=1S/C9H14O5/c1-12-9-3-6-5(2-8(11)13-6)7(4-10)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6-,7+,9-/m0/s1.
What are the key properties of (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?
(3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one has a molecular weight of 202.21 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,7aS)-4-(hydroxymethyl)-6-methoxy-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one is sourced from PubChem (CID 11063484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).