[(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate

C22H28O10 — CID 91098548

IUPAC[(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C=C(C)C(O)(OC(C)=O)CC=C(CO)CC(O)(OC(=O)C(C)=CCO)[C@@H]12
InChIInChI=1S/C22H28O10/c1-12(6-8-23)19(26)32-22(29)10-16(11-24)5-7-21(28,31-15(4)25)13(2)9-17-18(22)14(3)20(27)30-17/h5-6,9,17-18,23-24,28-29H,3,7-8,10-11H2,1-2,4H3/t17?,18-,21?,22?/m0/s1
InChIKeyKNBICPLFKBEMAT-PBWJLWFUSA-N
MW452.46 g/mol
LogP0.17
Rot. Bonds5

About [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate

[(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate (PubChem CID 91098548) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
PubChem CID91098548
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name[(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C=C(C)C(O)(OC(C)=O)CC=C(CO)CC(O)(OC(=O)C(C)=CCO)[C@@H]12
InChIInChI=1S/C22H28O10/c1-12(6-8-23)19(26)32-22(29)10-16(11-24)5-7-21(28,31-15(4)25)13(2)9-17-18(22)14(3)20(27)30-17/h5-6,9,17-18,23-24,28-29H,3,7-8,10-11H2,1-2,4H3/t17?,18-,21?,22?/m0/s1
InChIKeyKNBICPLFKBEMAT-PBWJLWFUSA-N
XLogP0.17
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 171703349
[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 125181914
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111
[(4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 118701664
[(3aR,4R,6E,9R,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 131847725
[(3aR,4R,6Z,9S,10E,11aS)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129393094
[(3aR,4S,6E,9S,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129359185
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297496
methyl (3aR,4R,5R,6E,10E,11aS)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297497
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 11429323

Frequently Asked Questions

What is the IUPAC name of [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate?
The IUPAC name of [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate (CID 91098548) is [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate?
The canonical SMILES for [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate is C=C1C(=O)OC2C=C(C)C(O)(OC(C)=O)CC=C(CO)CC(O)(OC(=O)C(C)=CCO)[C@@H]12.
What is the InChIKey of [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate?
The InChIKey is KNBICPLFKBEMAT-PBWJLWFUSA-N. The full InChI is InChI=1S/C22H28O10/c1-12(6-8-23)19(26)32-22(29)10-16(11-24)5-7-21(28,31-15(4)25)13(2)9-17-18(22)14(3)20(27)30-17/h5-6,9,17-18,23-24,28-29H,3,7-8,10-11H2,1-2,4H3/t17?,18-,21?,22?/m0/s1.
What are the key properties of [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate?
[(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate has a molecular weight of 452.46 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-9-acetyloxy-4,9-dihydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,5,8,11a-tetrahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 91098548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).