[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate

C26H42O9 — CID 90940695

IUPAC[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C(=CC(=O)OC)C[C@@H](CC(O)CO)O[C@@]1(OC)C(C)(C)C=CC=O
InChIInChI=1S/C26H42O9/c1-6-7-8-9-10-12-22(30)34-24-19(16-23(31)32-4)15-21(17-20(29)18-28)35-26(24,33-5)25(2,3)13-11-14-27/h11,13-14,16,20-21,24,28-29H,6-10,12,15,17-18H2,1-5H3/t20?,21-,24-,26+/m0/s1
InChIKeyRFWSXFUQSYHAGE-NYONDELQSA-N
MW498.61 g/mol
LogP3.01
Rot. Bonds15

About [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate

[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate (PubChem CID 90940695) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
PubChem CID90940695
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C(=CC(=O)OC)C[C@@H](CC(O)CO)O[C@@]1(OC)C(C)(C)C=CC=O
InChIInChI=1S/C26H42O9/c1-6-7-8-9-10-12-22(30)34-24-19(16-23(31)32-4)15-21(17-20(29)18-28)35-26(24,33-5)25(2,3)13-11-14-27/h11,13-14,16,20-21,24,28-29H,6-10,12,15,17-18H2,1-5H3/t20?,21-,24-,26+/m0/s1
InChIKeyRFWSXFUQSYHAGE-NYONDELQSA-N
XLogP3.01
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate with MolForge

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Related Compounds

[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116781
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
CID 58932795
CID 58932795
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 130359884
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate
CID 89142840
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91095615
(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
CID 139249736

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate (CID 90940695) is [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1C(=CC(=O)OC)C[C@@H](CC(O)CO)O[C@@]1(OC)C(C)(C)C=CC=O.
What is the InChIKey of [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate?
The InChIKey is RFWSXFUQSYHAGE-NYONDELQSA-N. The full InChI is InChI=1S/C26H42O9/c1-6-7-8-9-10-12-22(30)34-24-19(16-23(31)32-4)15-21(17-20(29)18-28)35-26(24,33-5)25(2,3)13-11-14-27/h11,13-14,16,20-21,24,28-29H,6-10,12,15,17-18H2,1-5H3/t20?,21-,24-,26+/m0/s1.
What are the key properties of [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate?
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate has a molecular weight of 498.61 g/mol, XLogP of 3.01, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate is sourced from PubChem (CID 90940695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).