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

C20H26O5 — CID 162963138

IUPAC[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C=C(CO)CCC=C(C)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C20H26O5/c1-5-13(3)19(22)24-16-9-12(2)7-6-8-15(11-21)10-17-18(16)14(4)20(23)25-17/h5,7,10,16-18,21H,4,6,8-9,11H2,1-3H3
InChIKeyITWYQAIFKHRKRR-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.01
Rot. Bonds3

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

[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate (PubChem CID 162963138) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
PubChem CID162963138
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C=C(CO)CCC=C(C)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C20H26O5/c1-5-13(3)19(22)24-16-9-12(2)7-6-8-15(11-21)10-17-18(16)14(4)20(23)25-17/h5,7,10,16-18,21H,4,6,8-9,11H2,1-3H3
InChIKeyITWYQAIFKHRKRR-UHFFFAOYSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [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) is [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate is C=C1C(=O)OC2C=C(CO)CCC=C(C)CC(OC(=O)C(C)=CC)C12.
What is the InChIKey of [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
The InChIKey is ITWYQAIFKHRKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-13(3)19(22)24-16-9-12(2)7-6-8-15(11-21)10-17-18(16)14(4)20(23)25-17/h5,7,10,16-18,21H,4,6,8-9,11H2,1-3H3.
What are the key properties of [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).