(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one

C15H24O9 — CID 71695693

IUPAC(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one
SMILESCC(C)=C[C@H](O)[C@H]1OC(=O)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O9/c1-6(2)3-8(17)13-7(14(21)24-13)5-22-15-12(20)11(19)10(18)9(4-16)23-15/h3,7-13,15-20H,4-5H2,1-2H3/t7-,8-,9+,10+,11-,12+,13-,15+/m0/s1
InChIKeyMWXQQIMZVNRBGW-JMTOWPQVSA-N
MW348.35 g/mol
LogP-2.33
Rot. Bonds6

About (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one

(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one (PubChem CID 71695693) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one
PubChem CID71695693
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one
SMILESCC(C)=C[C@H](O)[C@H]1OC(=O)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O9/c1-6(2)3-8(17)13-7(14(21)24-13)5-22-15-12(20)11(19)10(18)9(4-16)23-15/h3,7-13,15-20H,4-5H2,1-2H3/t7-,8-,9+,10+,11-,12+,13-,15+/m0/s1
InChIKeyMWXQQIMZVNRBGW-JMTOWPQVSA-N
XLogP-2.33
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
3-(hydroxymethyl)-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921959
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
CID 171124876
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
CID 25194280
(2R,3R,4R,5S,6R)-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 162942184
(3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 22524354
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 171124046

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one?
The IUPAC name of (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one (CID 71695693) is (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one is CC(C)=C[C@H](O)[C@H]1OC(=O)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one?
The InChIKey is MWXQQIMZVNRBGW-JMTOWPQVSA-N. The full InChI is InChI=1S/C15H24O9/c1-6(2)3-8(17)13-7(14(21)24-13)5-22-15-12(20)11(19)10(18)9(4-16)23-15/h3,7-13,15-20H,4-5H2,1-2H3/t7-,8-,9+,10+,11-,12+,13-,15+/m0/s1.
What are the key properties of (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one?
(3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one has a molecular weight of 348.35 g/mol, XLogP of -2.33, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxetan-2-one is sourced from PubChem (CID 71695693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).