[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

C21H28O7 — CID 44582777

IUPAC[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@H](CO)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIInChI=1S/C21H28O7/c1-12-4-5-15(10-23)13(2)9-18-19(14(3)20(25)27-18)17(8-12)28-21(26)16(11-24)6-7-22/h4,6,9,15,17-19,22-24H,3,5,7-8,10-11H2,1-2H3/b12-4-,13-9-,16-6+/t15-,17+,18-,19+/m0/s1
InChIKeySHOYICCSUKVOSJ-JBBNXKONSA-N
MW392.45 g/mol
LogP1.20
Rot. Bonds5

About [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 44582777) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID44582777
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@H](CO)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIInChI=1S/C21H28O7/c1-12-4-5-15(10-23)13(2)9-18-19(14(3)20(25)27-18)17(8-12)28-21(26)16(11-24)6-7-22/h4,6,9,15,17-19,22-24H,3,5,7-8,10-11H2,1-2H3/b12-4-,13-9-,16-6+/t15-,17+,18-,19+/m0/s1
InChIKeySHOYICCSUKVOSJ-JBBNXKONSA-N
XLogP1.20
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (CID 44582777) is [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)O[C@H]2/C=C(/C)[C@H](CO)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The InChIKey is SHOYICCSUKVOSJ-JBBNXKONSA-N. The full InChI is InChI=1S/C21H28O7/c1-12-4-5-15(10-23)13(2)9-18-19(14(3)20(25)27-18)17(8-12)28-21(26)16(11-24)6-7-22/h4,6,9,15,17-19,22-24H,3,5,7-8,10-11H2,1-2H3/b12-4-,13-9-,16-6+/t15-,17+,18-,19+/m0/s1.
What are the key properties of [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 44582777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).