(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate

C20H26O6 — CID 163044755

IUPAC(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC(C)=CCCC(COC(=O)C(C)=CCO)=CC(O)C12
InChIInChI=1S/C20H26O6/c1-12-5-4-6-15(11-25-19(23)13(2)7-8-21)10-16(22)18-14(3)20(24)26-17(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3
InChIKeyKJJWPGMBKPQMMD-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.98
Rot. Bonds4

About (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate

(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate (PubChem CID 163044755) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
PubChem CID163044755
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2CC(C)=CCCC(COC(=O)C(C)=CCO)=CC(O)C12
InChIInChI=1S/C20H26O6/c1-12-5-4-6-15(11-25-19(23)13(2)7-8-21)10-16(22)18-14(3)20(24)26-17(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3
InChIKeyKJJWPGMBKPQMMD-UHFFFAOYSA-N
XLogP1.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate with MolForge

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Related Compounds

(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-(hydroxymethyl)prop-2-enoate
CID 162891047
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(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
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate
CID 162929318
[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate
CID 98643386
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
[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
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 54601241

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate?
The IUPAC name of (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate (CID 163044755) is (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate.
What is the SMILES notation for (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate?
The canonical SMILES for (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate is C=C1C(=O)OC2CC(C)=CCCC(COC(=O)C(C)=CCO)=CC(O)C12.
What is the InChIKey of (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate?
The InChIKey is KJJWPGMBKPQMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-12-5-4-6-15(11-25-19(23)13(2)7-8-21)10-16(22)18-14(3)20(24)26-17(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate?
(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 163044755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).