(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one

C21H34O7 — CID 164620829

IUPAC(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one
SMILESC=C[C@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O7/c1-6-21(5,9-7-8-14(4)11-15(23)10-13(2)3)28-20-19(26)18(25)17(24)16(12-22)27-20/h6,8,10,16-20,22,24-26H,1,7,9,11-12H2,2-5H3/b14-8+/t16-,17-,18+,19-,20+,21-/m1/s1
InChIKeyAWAZMBWOAQTXLC-ATLWBFTFSA-N
MW398.50 g/mol
LogP1.40
Rot. Bonds10

About (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one

(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one (PubChem CID 164620829) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one.

Molecular Properties

Compound Name(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one
PubChem CID164620829
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one
SMILESC=C[C@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O7/c1-6-21(5,9-7-8-14(4)11-15(23)10-13(2)3)28-20-19(26)18(25)17(24)16(12-22)27-20/h6,8,10,16-20,22,24-26H,1,7,9,11-12H2,2-5H3/b14-8+/t16-,17-,18+,19-,20+,21-/m1/s1
InChIKeyAWAZMBWOAQTXLC-ATLWBFTFSA-N
XLogP1.40
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(5Z,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,5,11-trien-4-one
CID 164618902
(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
CID 137465255
2-(hydroxymethyl)-6-[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-6,10,15-trien-3-yl]oxyoxane-3,4,5-triol
CID 131752673
(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,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-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162894504
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 124906198
(2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 15755841
(2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51694597
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163032045

Frequently Asked Questions

What is the IUPAC name of (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one?
The IUPAC name of (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one (CID 164620829) is (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one.
What is the SMILES notation for (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one?
The canonical SMILES for (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one is C=C[C@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one?
The InChIKey is AWAZMBWOAQTXLC-ATLWBFTFSA-N. The full InChI is InChI=1S/C21H34O7/c1-6-21(5,9-7-8-14(4)11-15(23)10-13(2)3)28-20-19(26)18(25)17(24)16(12-22)27-20/h6,8,10,16-20,22,24-26H,1,7,9,11-12H2,2-5H3/b14-8+/t16-,17-,18+,19-,20+,21-/m1/s1.
What are the key properties of (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one?
(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one has a molecular weight of 398.50 g/mol, XLogP of 1.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one is sourced from PubChem (CID 164620829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).