(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one

C14H24O7 — CID 149308529

IUPAC(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
SMILESCC(=O)[C@@H](C)CC=CCO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C14H24O7/c1-8(9(2)16)5-3-4-6-20-14-13(19)12(18)11(17)10(7-15)21-14/h3-4,8,10-15,17-19H,5-7H2,1-2H3/t8-,10?,11-,12-,13?,14-/m0/s1
InChIKeyQUKSKDLXLUWNIP-BSMJTRTGSA-N
MW304.34 g/mol
LogP-1.03
Rot. Bonds7

About (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one

(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one (PubChem CID 149308529) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
PubChem CID149308529
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
SMILESCC(=O)[C@@H](C)CC=CCO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C14H24O7/c1-8(9(2)16)5-3-4-6-20-14-13(19)12(18)11(17)10(7-15)21-14/h3-4,8,10-15,17-19H,5-7H2,1-2H3/t8-,10?,11-,12-,13?,14-/m0/s1
InChIKeyQUKSKDLXLUWNIP-BSMJTRTGSA-N
XLogP-1.03
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one
CID 59087732
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(R)-methylsulfinyl]prop-2-enoxy]oxane-3,4,5-triol
CID 154497810
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-non-2-enoxy]oxane-3,4,5-triol
CID 101197707
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 140976420
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766518
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one?
The IUPAC name of (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one (CID 149308529) is (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one.
What is the SMILES notation for (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one?
The canonical SMILES for (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one is CC(=O)[C@@H](C)CC=CCO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one?
The InChIKey is QUKSKDLXLUWNIP-BSMJTRTGSA-N. The full InChI is InChI=1S/C14H24O7/c1-8(9(2)16)5-3-4-6-20-14-13(19)12(18)11(17)10(7-15)21-14/h3-4,8,10-15,17-19H,5-7H2,1-2H3/t8-,10?,11-,12-,13?,14-/m0/s1.
What are the key properties of (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one?
(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one has a molecular weight of 304.34 g/mol, XLogP of -1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one is sourced from PubChem (CID 149308529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).