4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one

C20H26O4 — CID 163095682

IUPAC4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one
SMILESC=C1CCC2C(C)(CO)C(=O)CCC2(C)C1C=CC1=COCC1=O
InChIInChI=1S/C20H26O4/c1-13-4-7-17-19(2,9-8-18(23)20(17,3)12-21)15(13)6-5-14-10-24-11-16(14)22/h5-6,10,15,17,21H,1,4,7-9,11-12H2,2-3H3
InChIKeyOKUOCIFDEVPNSL-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.98
Rot. Bonds3

About 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one

4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one (PubChem CID 163095682) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one.

Molecular Properties

Compound Name4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one
PubChem CID163095682
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one
SMILESC=C1CCC2C(C)(CO)C(=O)CCC2(C)C1C=CC1=COCC1=O
InChIInChI=1S/C20H26O4/c1-13-4-7-17-19(2,9-8-18(23)20(17,3)12-21)15(13)6-5-14-10-24-11-16(14)22/h5-6,10,15,17,21H,1,4,7-9,11-12H2,2-3H3
InChIKeyOKUOCIFDEVPNSL-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 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 ≤ 52.98
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 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one?
The IUPAC name of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one (CID 163095682) is 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one.
What is the SMILES notation for 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one?
The canonical SMILES for 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one is C=C1CCC2C(C)(CO)C(=O)CCC2(C)C1C=CC1=COCC1=O.
What is the InChIKey of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one?
The InChIKey is OKUOCIFDEVPNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-4-7-17-19(2,9-8-18(23)20(17,3)12-21)15(13)6-5-14-10-24-11-16(14)22/h5-6,10,15,17,21H,1,4,7-9,11-12H2,2-3H3.
What are the key properties of 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one?
4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one has a molecular weight of 330.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one is sourced from PubChem (CID 163095682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).