[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate

C20H26O7 — CID 5384307

IUPAC[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate
SMILESC=C1C(=O)OC2/C=C(\C)CC(O)C=C(C)CC(OC(=O)C3(CO)OC3C)C12
InChIInChI=1S/C20H26O7/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)25-15(17)7-10)26-19(24)20(9-21)13(4)27-20/h6-7,13-17,21-22H,3,5,8-9H2,1-2,4H3/b10-7+,11-6?
InChIKeyZKDMWKFVIHFIKW-XRZHMTSOSA-N
MW378.42 g/mol
LogP1.19
Rot. Bonds3

About [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate

[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate (PubChem CID 5384307) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate
PubChem CID5384307
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate
SMILESC=C1C(=O)OC2/C=C(\C)CC(O)C=C(C)CC(OC(=O)C3(CO)OC3C)C12
InChIInChI=1S/C20H26O7/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)25-15(17)7-10)26-19(24)20(9-21)13(4)27-20/h6-7,13-17,21-22H,3,5,8-9H2,1-2,4H3/b10-7+,11-6?
InChIKeyZKDMWKFVIHFIKW-XRZHMTSOSA-N
XLogP1.19
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate with MolForge

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Related Compounds

[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 6440451
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162987704
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 74036903
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 124875865
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162980139
[(3aR,4R,8S,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 171319643
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
[(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate
CID 162988900
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
[(6Z,10Z)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate
CID 90473180
(10E)-4,8-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5384308

Frequently Asked Questions

What is the IUPAC name of [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate (CID 5384307) is [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate is C=C1C(=O)OC2/C=C(\C)CC(O)C=C(C)CC(OC(=O)C3(CO)OC3C)C12.
What is the InChIKey of [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate?
The InChIKey is ZKDMWKFVIHFIKW-XRZHMTSOSA-N. The full InChI is InChI=1S/C20H26O7/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)25-15(17)7-10)26-19(24)20(9-21)13(4)27-20/h6-7,13-17,21-22H,3,5,8-9H2,1-2,4H3/b10-7+,11-6?.
What are the key properties of [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate?
[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 5384307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).