[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate

C21H28O10 — CID 163074509

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate
SMILESC=C1C(=O)OC2CC(C(=O)OC3OC(CO)C(O)C(O)C3O)=CCC(O)C(C)=CCC12
InChIInChI=1S/C21H28O10/c1-9-3-5-12-10(2)19(27)29-14(12)7-11(4-6-13(9)23)20(28)31-21-18(26)17(25)16(24)15(8-22)30-21/h3-4,12-18,21-26H,2,5-8H2,1H3
InChIKeyMUYHZEOCHWIVHX-UHFFFAOYSA-N
MW440.45 g/mol
LogP-1.16
Rot. Bonds3

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate (PubChem CID 163074509) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate
PubChem CID163074509
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate
SMILESC=C1C(=O)OC2CC(C(=O)OC3OC(CO)C(O)C(O)C3O)=CCC(O)C(C)=CCC12
InChIInChI=1S/C21H28O10/c1-9-3-5-12-10(2)19(27)29-14(12)7-11(4-6-13(9)23)20(28)31-21-18(26)17(25)16(24)15(8-22)30-21/h3-4,12-18,21-26H,2,5-8H2,1H3
InChIKeyMUYHZEOCHWIVHX-UHFFFAOYSA-N
XLogP-1.16
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate with MolForge

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Related Compounds

(3aR,5E,7R,9E,11aS)-7-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162979839
(3aS,7S,9aR)-1,5,8-trimethylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 10409160
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
9-hydroxy-3,6,10-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163082601
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
CID 163077954
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-deuterioacetate
CID 141299114
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
(3aS,5aR,8R,9aR,9bS)-5a-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 162988908

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate (CID 163074509) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate is C=C1C(=O)OC2CC(C(=O)OC3OC(CO)C(O)C(O)C3O)=CCC(O)C(C)=CCC12.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate?
The InChIKey is MUYHZEOCHWIVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O10/c1-9-3-5-12-10(2)19(27)29-14(12)7-11(4-6-13(9)23)20(28)31-21-18(26)17(25)16(24)15(8-22)30-21/h3-4,12-18,21-26H,2,5-8H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate has a molecular weight of 440.45 g/mol, XLogP of -1.16, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylate is sourced from PubChem (CID 163074509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).