3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

C20H26O4 — CID 25181412

IUPAC3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
SMILESCC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1
InChIInChI=1S/C20H26O4/c1-12-14(7-6-13-10-15(21)24-11-13)20(4)9-5-8-19(2,3)18(20)17(23)16(12)22/h6-7,10,14,18,22H,5,8-9,11H2,1-4H3/b7-6+/t14-,18-,20+/m0/s1
InChIKeyCGTQDMWGKOVCFZ-TYUXXYNOSA-N
MW330.42 g/mol
LogP3.89
Rot. Bonds2

About 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one (PubChem CID 25181412) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
PubChem CID25181412
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
SMILESCC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1
InChIInChI=1S/C20H26O4/c1-12-14(7-6-13-10-15(21)24-11-13)20(4)9-5-8-19(2,3)18(20)17(23)16(12)22/h6-7,10,14,18,22H,5,8-9,11H2,1-4H3/b7-6+/t14-,18-,20+/m0/s1
InChIKeyCGTQDMWGKOVCFZ-TYUXXYNOSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
The IUPAC name of 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one (CID 25181412) is 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one is CC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1.
What is the InChIKey of 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
The InChIKey is CGTQDMWGKOVCFZ-TYUXXYNOSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-14(7-6-13-10-15(21)24-11-13)20(4)9-5-8-19(2,3)18(20)17(23)16(12)22/h6-7,10,14,18,22H,5,8-9,11H2,1-4H3/b7-6+/t14-,18-,20+/m0/s1.
What are the key properties of 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one has a molecular weight of 330.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one is sourced from PubChem (CID 25181412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).