7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione

C25H40O15 — CID 91004742

IUPAC7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione
SMILESCCC=CC(=O)C(O)(C(=O)C(=O)CCCC)C(O)(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40O15/c1-3-5-7-11(28)21(36)24(37,14(29)8-6-4-2)25(38,22-19(34)17(32)15(30)12(9-26)39-22)23-20(35)18(33)16(31)13(10-27)40-23/h6,8,12-13,15-20,22-23,26-27,30-35,37-38H,3-5,7,9-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,22?,23?,24?,25?/m1/s1
InChIKeyLKMBVISWBMPZSX-JIMMHUBMSA-N
MW580.58 g/mol
LogP-5.00
Rot. Bonds13

About 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione

7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione (PubChem CID 91004742) has the molecular formula C25H40O15 and a molecular weight of 580.58 g/mol. Its IUPAC name is 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione.

Molecular Properties

Compound Name7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione
PubChem CID91004742
Molecular FormulaC25H40O15
Molecular Weight580.58 g/mol
Exact Mass580.24
IUPAC Name7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione
SMILESCCC=CC(=O)C(O)(C(=O)C(=O)CCCC)C(O)(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40O15/c1-3-5-7-11(28)21(36)24(37,14(29)8-6-4-2)25(38,22-19(34)17(32)15(30)12(9-26)39-22)23-20(35)18(33)16(31)13(10-27)40-23/h6,8,12-13,15-20,22-23,26-27,30-35,37-38H,3-5,7,9-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,22?,23?,24?,25?/m1/s1
InChIKeyLKMBVISWBMPZSX-JIMMHUBMSA-N
XLogP-5.00
TPSA271.97 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 5-5.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione with MolForge

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Related Compounds

(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione
CID 10825506
1-(cyclohexen-1-yl)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]butane-1,3-dione
CID 44298066
Mono-galactosyl dieicosapentaenoyl glycerol
CID 129690840
Monogalactosyldilinolenoyl-glycerol
CID 129726759
19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione
CID 123816066
Monoglucosyl-dioleoylglycerol
CID 129661018
1,2-Dilinolenoyl-3-galactopyranosylglycerol
CID 129716270
Digalactosyldilinoleoyl-glycerol
CID 129716899
Galactopyranosyldilinolenoylglycerol
CID 129730624
1,2-Dilinolenoyl-3-galactosylglycerol
CID 129848028
Dipentenoyl-diglucosylglycerol
CID 129850784
Dilinolenoyl-galactopyranosyl-glycerol
CID 129853167

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione?
The IUPAC name of 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione (CID 91004742) is 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione.
What is the SMILES notation for 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione?
The canonical SMILES for 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione is CCC=CC(=O)C(O)(C(=O)C(=O)CCCC)C(O)(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione?
The InChIKey is LKMBVISWBMPZSX-JIMMHUBMSA-N. The full InChI is InChI=1S/C25H40O15/c1-3-5-7-11(28)21(36)24(37,14(29)8-6-4-2)25(38,22-19(34)17(32)15(30)12(9-26)39-22)23-20(35)18(33)16(31)13(10-27)40-23/h6,8,12-13,15-20,22-23,26-27,30-35,37-38H,3-5,7,9-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,22?,23?,24?,25?/m1/s1.
What are the key properties of 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione?
7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione has a molecular weight of 580.58 g/mol, XLogP of -5.00, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione is sourced from PubChem (CID 91004742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).