methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate

C11H20O8 — CID 102007445

IUPACmethyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate
SMILESC=C(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OC
InChIInChI=1S/C11H20O8/c1-5(11(18)19-2)3-6(13)8(15)10(17)9(16)7(14)4-12/h6-10,12-17H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m0/s1
InChIKeyIFAFFDXFVDAZNP-VAPHQMJDSA-N
MW280.27 g/mol
LogP-3.10
Rot. Bonds8

About methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate

methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate (PubChem CID 102007445) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate.

Molecular Properties

Compound Namemethyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate
PubChem CID102007445
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Namemethyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate
SMILESC=C(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OC
InChIInChI=1S/C11H20O8/c1-5(11(18)19-2)3-6(13)8(15)10(17)9(16)7(14)4-12/h6-10,12-17H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m0/s1
InChIKeyIFAFFDXFVDAZNP-VAPHQMJDSA-N
XLogP-3.10
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.27
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate?
The IUPAC name of methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate (CID 102007445) is methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate.
What is the SMILES notation for methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate?
The canonical SMILES for methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate is C=C(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OC.
What is the InChIKey of methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate?
The InChIKey is IFAFFDXFVDAZNP-VAPHQMJDSA-N. The full InChI is InChI=1S/C11H20O8/c1-5(11(18)19-2)3-6(13)8(15)10(17)9(16)7(14)4-12/h6-10,12-17H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m0/s1.
What are the key properties of methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate?
methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate has a molecular weight of 280.27 g/mol, XLogP of -3.10, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-methylidenenonanoate is sourced from PubChem (CID 102007445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).