2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one

C20H26O4 — CID 73209512

IUPAC2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
SMILESC=C1CCC2C3(C)CCCC2(C(=O)OC3)C1CC(O)c1ccoc1
InChIInChI=1S/C20H26O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15-17,21H,1,3-5,7-8,10,12H2,2H3
InChIKeyKYZAWEZJJFQWBQ-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.02
Rot. Bonds3

About 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one

2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one (PubChem CID 73209512) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one.

Molecular Properties

Compound Name2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
PubChem CID73209512
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
SMILESC=C1CCC2C3(C)CCCC2(C(=O)OC3)C1CC(O)c1ccoc1
InChIInChI=1S/C20H26O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15-17,21H,1,3-5,7-8,10,12H2,2H3
InChIKeyKYZAWEZJJFQWBQ-UHFFFAOYSA-N
XLogP4.02
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
The IUPAC name of 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one (CID 73209512) is 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one.
What is the SMILES notation for 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
The canonical SMILES for 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one is C=C1CCC2C3(C)CCCC2(C(=O)OC3)C1CC(O)c1ccoc1.
What is the InChIKey of 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
The InChIKey is KYZAWEZJJFQWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15-17,21H,1,3-5,7-8,10,12H2,2H3.
What are the key properties of 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one has a molecular weight of 330.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one is sourced from PubChem (CID 73209512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).