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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Related Compounds

(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
CID 15970609
3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]pyran-4-one
CID 74421593
1-[2-(furan-3-yl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14845525
(2R,3R,3aS,5aR,9aR,9bS)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 15119526
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 11326641
7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
CID 75216004
3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
(1S,4aR,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11869600
methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 163020706
(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
CID 12011179
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] prop-2-enoate
CID 121444925
6-[2-(furan-3-yl)-2-hydroxyethyl]-2a-(hydroxymethyl)-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[8,8a-b]oxet-9-ol
CID 85274643

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).