(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one

C6H8O5 — CID 90396936

IUPAC(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one
SMILESC=C1OC(O)[C@@H](O)C(O)C1=O
InChIInChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11-2/h4-6,8-10H,1H2/t4?,5-,6?/m0/s1
InChIKeySGYIZCOCZBYVPO-XRVVJQKQSA-N
MW160.12 g/mol
LogP-1.86
Rot. Bonds

About (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one

(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one (PubChem CID 90396936) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one.

Molecular Properties

Compound Name(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one
PubChem CID90396936
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one
SMILESC=C1OC(O)[C@@H](O)C(O)C1=O
InChIInChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11-2/h4-6,8-10H,1H2/t4?,5-,6?/m0/s1
InChIKeySGYIZCOCZBYVPO-XRVVJQKQSA-N
XLogP-1.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one?
The IUPAC name of (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one (CID 90396936) is (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one.
What is the SMILES notation for (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one?
The canonical SMILES for (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one is C=C1OC(O)[C@@H](O)C(O)C1=O.
What is the InChIKey of (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one?
The InChIKey is SGYIZCOCZBYVPO-XRVVJQKQSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11-2/h4-6,8-10H,1H2/t4?,5-,6?/m0/s1.
What are the key properties of (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one?
(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one has a molecular weight of 160.12 g/mol, XLogP of -1.86, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one is sourced from PubChem (CID 90396936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).