(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid

C14H26O7 — CID 11001267

IUPAC(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid
SMILESCOCO[C@H](/C=C/[C@@H](CC(=O)O)OCOC)CC[C@@H](C)O
InChIInChI=1S/C14H26O7/c1-11(15)4-5-12(20-9-18-2)6-7-13(8-14(16)17)21-10-19-3/h6-7,11-13,15H,4-5,8-10H2,1-3H3,(H,16,17)/b7-6+/t11-,12+,13+/m1/s1
InChIKeyDBQHQYAOSLDNMY-LQVFNYONSA-N
MW306.36 g/mol
LogP1.16
Rot. Bonds13

About (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid

(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid (PubChem CID 11001267) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid.

Molecular Properties

Compound Name(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid
PubChem CID11001267
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid
SMILESCOCO[C@H](/C=C/[C@@H](CC(=O)O)OCOC)CC[C@@H](C)O
InChIInChI=1S/C14H26O7/c1-11(15)4-5-12(20-9-18-2)6-7-13(8-14(16)17)21-10-19-3/h6-7,11-13,15H,4-5,8-10H2,1-3H3,(H,16,17)/b7-6+/t11-,12+,13+/m1/s1
InChIKeyDBQHQYAOSLDNMY-LQVFNYONSA-N
XLogP1.16
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid with MolForge

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Related Compounds

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Decarestrictine C2
CID 156583154
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Frequently Asked Questions

What is the IUPAC name of (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid?
The IUPAC name of (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid (CID 11001267) is (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid.
What is the SMILES notation for (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid?
The canonical SMILES for (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid is COCO[C@H](/C=C/[C@@H](CC(=O)O)OCOC)CC[C@@H](C)O.
What is the InChIKey of (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid?
The InChIKey is DBQHQYAOSLDNMY-LQVFNYONSA-N. The full InChI is InChI=1S/C14H26O7/c1-11(15)4-5-12(20-9-18-2)6-7-13(8-14(16)17)21-10-19-3/h6-7,11-13,15H,4-5,8-10H2,1-3H3,(H,16,17)/b7-6+/t11-,12+,13+/m1/s1.
What are the key properties of (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid?
(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid is sourced from PubChem (CID 11001267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).