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

C20H26O4 — CID 162985025

IUPAC(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=C[C@H](O)OC1=O
InChIInChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/t14-,16+,17-,20+/m0/s1
InChIKeyAJJYJDWULCXJIR-DZIWXPPMSA-N
MW330.42 g/mol
LogP3.32
Rot. Bonds2

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

(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (PubChem CID 162985025) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
PubChem CID162985025
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=C[C@H](O)OC1=O
InChIInChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/t14-,16+,17-,20+/m0/s1
InChIKeyAJJYJDWULCXJIR-DZIWXPPMSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 46886030
(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
CID 14489276
4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162859032
3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162967990
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(methoxymethyl)pent-2-enoate
CID 74124647
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoate
CID 163064134
(Z)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 162879709
4-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one
CID 162868159
(1R,2R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
CID 177389635
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl] acetate
CID 11728523
[4-[2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate
CID 75075085

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (CID 162985025) is (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=C[C@H](O)OC1=O.
What is the InChIKey of (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is AJJYJDWULCXJIR-DZIWXPPMSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/t14-,16+,17-,20+/m0/s1.
What are the key properties of (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 330.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 162985025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).