3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C20H30O4 — CID 162859781

IUPAC3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO)CC(O)CC2(C)C1CCC1=CC(=O)OC1
InChIInChI=1S/C20H30O4/c1-13-4-7-17-19(2,12-21)9-15(22)10-20(17,3)16(13)6-5-14-8-18(23)24-11-14/h8,15-17,21-22H,1,4-7,9-12H2,2-3H3
InChIKeyXSDUUAKXMAHWIG-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.99
Rot. Bonds4

About 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 162859781) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID162859781
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO)CC(O)CC2(C)C1CCC1=CC(=O)OC1
InChIInChI=1S/C20H30O4/c1-13-4-7-17-19(2,12-21)9-15(22)10-20(17,3)16(13)6-5-14-8-18(23)24-11-14/h8,15-17,21-22H,1,4-7,9-12H2,2-3H3
InChIKeyXSDUUAKXMAHWIG-UHFFFAOYSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
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 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 162859781) is 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C=C1CCC2C(C)(CO)CC(O)CC2(C)C1CCC1=CC(=O)OC1.
What is the InChIKey of 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is XSDUUAKXMAHWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-4-7-17-19(2,12-21)9-15(22)10-20(17,3)16(13)6-5-14-8-18(23)24-11-14/h8,15-17,21-22H,1,4-7,9-12H2,2-3H3.
What are the key properties of 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 334.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 162859781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).