5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C26H28O3 — CID 142038388

IUPAC5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc4c(c3)CCCC4)cc2)C1
InChIInChI=1S/C26H28O3/c1-18-12-23-17-29-25(27)26(23,14-18)15-19-7-10-24(11-8-19)28-16-20-6-9-21-4-2-3-5-22(21)13-20/h6-11,13,23H,1-5,12,14-17H2
InChIKeyUYIAZCVAIMQPSJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.20
Rot. Bonds5

About 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038388) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID142038388
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc4c(c3)CCCC4)cc2)C1
InChIInChI=1S/C26H28O3/c1-18-12-23-17-29-25(27)26(23,14-18)15-19-7-10-24(11-8-19)28-16-20-6-9-21-4-2-3-5-22(21)13-20/h6-11,13,23H,1-5,12,14-17H2
InChIKeyUYIAZCVAIMQPSJ-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038388) is 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc4c(c3)CCCC4)cc2)C1.
What is the InChIKey of 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is UYIAZCVAIMQPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-18-12-23-17-29-25(27)26(23,14-18)15-19-7-10-24(11-8-19)28-16-20-6-9-21-4-2-3-5-22(21)13-20/h6-11,13,23H,1-5,12,14-17H2.
What are the key properties of 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 388.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3a-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).