(4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one

C10H18O6 — CID 132525535

IUPAC(4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one
SMILESCC[C@@H](O)[C@H](O)[C@@H]1C[C@](O)(OC)CC(=O)O1
InChIInChI=1S/C10H18O6/c1-3-6(11)9(13)7-4-10(14,15-2)5-8(12)16-7/h6-7,9,11,13-14H,3-5H2,1-2H3/t6-,7+,9+,10+/m1/s1
InChIKeyMRRWNBJIBVDCET-KKHAAJSZSA-N
MW234.25 g/mol
LogP-0.84
Rot. Bonds4

About (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one

(4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one (PubChem CID 132525535) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one
PubChem CID132525535
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one
SMILESCC[C@@H](O)[C@H](O)[C@@H]1C[C@](O)(OC)CC(=O)O1
InChIInChI=1S/C10H18O6/c1-3-6(11)9(13)7-4-10(14,15-2)5-8(12)16-7/h6-7,9,11,13-14H,3-5H2,1-2H3/t6-,7+,9+,10+/m1/s1
InChIKeyMRRWNBJIBVDCET-KKHAAJSZSA-N
XLogP-0.84
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one?
The IUPAC name of (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one (CID 132525535) is (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one.
What is the SMILES notation for (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one?
The canonical SMILES for (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one is CC[C@@H](O)[C@H](O)[C@@H]1C[C@](O)(OC)CC(=O)O1.
What is the InChIKey of (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one?
The InChIKey is MRRWNBJIBVDCET-KKHAAJSZSA-N. The full InChI is InChI=1S/C10H18O6/c1-3-6(11)9(13)7-4-10(14,15-2)5-8(12)16-7/h6-7,9,11,13-14H,3-5H2,1-2H3/t6-,7+,9+,10+/m1/s1.
What are the key properties of (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one?
(4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one has a molecular weight of 234.25 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(1S,2R)-1,2-dihydroxybutyl]-4-hydroxy-4-methoxyoxan-2-one is sourced from PubChem (CID 132525535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).