[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate

C22H30O12 — CID 88712127

IUPAC[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(C)=O)(C(=O)C(=C)C)[C@@](OC(C)=O)(C(C)=O)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H30O12/c1-10(2)17(29)21(13(6)25,34-19(31)11(3)4)22(14(7)26,33-15(8)27)20(32,12(5)24)18(30)16(28)9-23/h16,18,23,28,30,32H,1,3,9H2,2,4-8H3/t16-,18-,20+,21?,22-/m1/s1
InChIKeyRVYSOGPBIYHDHY-UJEGVSLBSA-N
MW486.47 g/mol
LogP-1.50
Rot. Bonds13

About [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate

[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate (PubChem CID 88712127) has the molecular formula C22H30O12 and a molecular weight of 486.47 g/mol. Its IUPAC name is [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate
PubChem CID88712127
Molecular FormulaC22H30O12
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(C)=O)(C(=O)C(=C)C)[C@@](OC(C)=O)(C(C)=O)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H30O12/c1-10(2)17(29)21(13(6)25,34-19(31)11(3)4)22(14(7)26,33-15(8)27)20(32,12(5)24)18(30)16(28)9-23/h16,18,23,28,30,32H,1,3,9H2,2,4-8H3/t16-,18-,20+,21?,22-/m1/s1
InChIKeyRVYSOGPBIYHDHY-UJEGVSLBSA-N
XLogP-1.50
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate (CID 88712127) is [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(C)=O)(C(=O)C(=C)C)[C@@](OC(C)=O)(C(C)=O)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate?
The InChIKey is RVYSOGPBIYHDHY-UJEGVSLBSA-N. The full InChI is InChI=1S/C22H30O12/c1-10(2)17(29)21(13(6)25,34-19(31)11(3)4)22(14(7)26,33-15(8)27)20(32,12(5)24)18(30)16(28)9-23/h16,18,23,28,30,32H,1,3,9H2,2,4-8H3/t16-,18-,20+,21?,22-/m1/s1.
What are the key properties of [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate?
[(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate has a molecular weight of 486.47 g/mol, XLogP of -1.50, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,7R,8R)-4,5,6-triacetyl-5-acetyloxy-6,7,8,9-tetrahydroxy-2-methyl-3-oxonon-1-en-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88712127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).