(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid

C16H26O7 — CID 10314561

IUPAC(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
SMILESC=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,7,10-13,15,17-19H,1,6,8H2,2-4H3,(H,20,21)/b9-7+/t10-,11-,12+,13-,15+,16-/m1/s1
InChIKeyGGHLYRUPOWRANQ-MPBKKTJHSA-N
MW330.38 g/mol
LogP0.59
Rot. Bonds7

About (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid

(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid (PubChem CID 10314561) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
PubChem CID10314561
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
SMILESC=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,7,10-13,15,17-19H,1,6,8H2,2-4H3,(H,20,21)/b9-7+/t10-,11-,12+,13-,15+,16-/m1/s1
InChIKeyGGHLYRUPOWRANQ-MPBKKTJHSA-N
XLogP0.59
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid with MolForge

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Related Compounds

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(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
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Frequently Asked Questions

What is the IUPAC name of (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
The IUPAC name of (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid (CID 10314561) is (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid.
What is the SMILES notation for (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
The canonical SMILES for (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid is C=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
The InChIKey is GGHLYRUPOWRANQ-MPBKKTJHSA-N. The full InChI is InChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,7,10-13,15,17-19H,1,6,8H2,2-4H3,(H,20,21)/b9-7+/t10-,11-,12+,13-,15+,16-/m1/s1.
What are the key properties of (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid has a molecular weight of 330.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid is sourced from PubChem (CID 10314561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).