(4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one

C8H10O5 — CID 171379864

IUPAC(4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one
SMILESCO[13C@H]1OC[C@H](O)C2O[13C](=O)[13CH]=C21
InChIInChI=1S/C8H10O5/c1-11-8-4-2-6(10)13-7(4)5(9)3-12-8/h2,5,7-9H,3H2,1H3/t5-,7?,8-/m0/s1/i2+1,6+1,8+1
InChIKeyVFVYCHOMLNCURP-SXZSISPLSA-N
MW189.14 g/mol
LogP-0.80
Rot. Bonds1

About (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one

(4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one (PubChem CID 171379864) has the molecular formula C8H10O5 and a molecular weight of 189.14 g/mol. Its IUPAC name is (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one.

Molecular Properties

Compound Name(4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one
PubChem CID171379864
Molecular FormulaC8H10O5
Molecular Weight189.14 g/mol
Exact Mass189.06
IUPAC Name(4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one
SMILESCO[13C@H]1OC[C@H](O)C2O[13C](=O)[13CH]=C21
InChIInChI=1S/C8H10O5/c1-11-8-4-2-6(10)13-7(4)5(9)3-12-8/h2,5,7-9H,3H2,1H3/t5-,7?,8-/m0/s1/i2+1,6+1,8+1
InChIKeyVFVYCHOMLNCURP-SXZSISPLSA-N
XLogP-0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one?
The IUPAC name of (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one (CID 171379864) is (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one.
What is the SMILES notation for (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one?
The canonical SMILES for (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one is CO[13C@H]1OC[C@H](O)C2O[13C](=O)[13CH]=C21.
What is the InChIKey of (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one?
The InChIKey is VFVYCHOMLNCURP-SXZSISPLSA-N. The full InChI is InChI=1S/C8H10O5/c1-11-8-4-2-6(10)13-7(4)5(9)3-12-8/h2,5,7-9H,3H2,1H3/t5-,7?,8-/m0/s1/i2+1,6+1,8+1.
What are the key properties of (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one?
(4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one has a molecular weight of 189.14 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro(4,5-13C2)furano[3,2-c](213C)pyran-2-one is sourced from PubChem (CID 171379864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).