6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

C21H34O8 — CID 102502324

IUPAC6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)C([C@@](C)(O)CC/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H34O8/c1-12-6-7-14(15(23)9-12)21(3,27)8-4-5-13(2)11-28-20-19(26)18(25)17(24)16(10-22)29-20/h5,9,14,16-20,22,24-27H,4,6-8,10-11H2,1-3H3/b13-5+/t14?,16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyKMKHNGLUAQDULT-UWOCXACPSA-N
MW414.50 g/mol
LogP0.21
Rot. Bonds8

About 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 102502324) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID102502324
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)C([C@@](C)(O)CC/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H34O8/c1-12-6-7-14(15(23)9-12)21(3,27)8-4-5-13(2)11-28-20-19(26)18(25)17(24)16(10-22)29-20/h5,9,14,16-20,22,24-27H,4,6-8,10-11H2,1-3H3/b13-5+/t14?,16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyKMKHNGLUAQDULT-UWOCXACPSA-N
XLogP0.21
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11461715
(2R,3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132587039
(2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10382095
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxane-3,4,5-triol
CID 10326675
(6R)-3-methyl-6-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 162862824
(6R,10R,14R,18R,22S,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol
CID 124871371
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 42603665
(3S,8S,9R,10R,13R,14S,17S)-17-[(Z,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163041950
(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 125416399
(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
CID 11032594
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
CID 102143059
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
CID 162881618

Frequently Asked Questions

What is the IUPAC name of 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 102502324) is 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is CC1=CC(=O)C([C@@](C)(O)CC/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is KMKHNGLUAQDULT-UWOCXACPSA-N. The full InChI is InChI=1S/C21H34O8/c1-12-6-7-14(15(23)9-12)21(3,27)8-4-5-13(2)11-28-20-19(26)18(25)17(24)16(10-22)29-20/h5,9,14,16-20,22,24-27H,4,6-8,10-11H2,1-3H3/b13-5+/t14?,16-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 414.50 g/mol, XLogP of 0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 102502324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).