[(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C26H42O10 — CID 10052192

IUPAC[(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIInChI=1S/C26H42O10/c1-8-14(4)9-10-17(27)15(5)18(28)11-20(30)24(34-7)23(13(2)3)35-21(31)12-19(29)22-16(6)25(32)36-26(22)33/h13-15,17,19-20,23-24,27,29-30H,8-12H2,1-7H3/t14-,15+,17+,19-,20-,23-,24+/m1/s1
InChIKeyJPICEIQQXKHYDC-QQHFIIDDSA-N
MW514.61 g/mol
LogP1.86
Rot. Bonds16

About [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

[(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 10052192) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name[(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID10052192
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name[(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIInChI=1S/C26H42O10/c1-8-14(4)9-10-17(27)15(5)18(28)11-20(30)24(34-7)23(13(2)3)35-21(31)12-19(29)22-16(6)25(32)36-26(22)33/h13-15,17,19-20,23-24,27,29-30H,8-12H2,1-7H3/t14-,15+,17+,19-,20-,23-,24+/m1/s1
InChIKeyJPICEIQQXKHYDC-QQHFIIDDSA-N
XLogP1.86
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 10052192) is [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is CC[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C.
What is the InChIKey of [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is JPICEIQQXKHYDC-QQHFIIDDSA-N. The full InChI is InChI=1S/C26H42O10/c1-8-14(4)9-10-17(27)15(5)18(28)11-20(30)24(34-7)23(13(2)3)35-21(31)12-19(29)22-16(6)25(32)36-26(22)33/h13-15,17,19-20,23-24,27,29-30H,8-12H2,1-7H3/t14-,15+,17+,19-,20-,23-,24+/m1/s1.
What are the key properties of [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
[(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 514.61 g/mol, XLogP of 1.86, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,8S,9S,12R)-5,9-dihydroxy-4-methoxy-2,8,12-trimethyl-7-oxotetradecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 10052192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).