[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

C21H28O9 — CID 131751687

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2/C=C(/C)CC/C=C(/C(=O)OC3OC(CO)C(O)C(O)C3O)CCC12
InChIInChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+
InChIKeySIOXYUXOHTZOOM-INAGUISBSA-N
MW424.45 g/mol
LogP-0.13
Rot. Bonds3

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 131751687) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID131751687
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2/C=C(/C)CC/C=C(/C(=O)OC3OC(CO)C(O)C(O)C3O)CCC12
InChIInChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+
InChIKeySIOXYUXOHTZOOM-INAGUISBSA-N
XLogP-0.13
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 131751687) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)OC2/C=C(/C)CC/C=C(/C(=O)OC3OC(CO)C(O)C(O)C3O)CCC12.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is SIOXYUXOHTZOOM-INAGUISBSA-N. The full InChI is InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 424.45 g/mol, XLogP of -0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 131751687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).