(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione

C20H28O3 — CID 11151240

IUPAC(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione
SMILESCC1=CC(C)=C2OC(=O)C(C)C(=O)[C@]2(C)[C@@H]1/C(C)=C/CC(C)C
InChIInChI=1S/C20H28O3/c1-11(2)8-9-12(3)16-13(4)10-14(5)18-20(16,7)17(21)15(6)19(22)23-18/h9-11,15-16H,8H2,1-7H3/b12-9+/t15?,16-,20+/m1/s1
InChIKeyVMEJRWPCBZJLEF-KGIHNEKOSA-N
MW316.44 g/mol
LogP4.60
Rot. Bonds3

About (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione

(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione (PubChem CID 11151240) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione.

Molecular Properties

Compound Name(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione
PubChem CID11151240
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione
SMILESCC1=CC(C)=C2OC(=O)C(C)C(=O)[C@]2(C)[C@@H]1/C(C)=C/CC(C)C
InChIInChI=1S/C20H28O3/c1-11(2)8-9-12(3)16-13(4)10-14(5)18-20(16,7)17(21)15(6)19(22)23-18/h9-11,15-16H,8H2,1-7H3/b12-9+/t15?,16-,20+/m1/s1
InChIKeyVMEJRWPCBZJLEF-KGIHNEKOSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione
CID 90871489
1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione
CID 134853260
7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-4a,5,6,7-tetrahydro-2H-chromene-2,4(3H)-dione
CID 139077011
(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one
CID 101122180
[(1S,3R,7S,8S,8aR)-8-[2-(4,6-dioxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59033098
4,4,5,7,8-pentamethyl-4a,5-dihydro-3H-chromen-2-one
CID 69719264
7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one
CID 146182265
(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione
CID 146292504
Ethyl 3-(6-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)-3-oxopropanoate
CID 149163410
tert-butyl 2-[(2R,8R,8aS)-3-acetyloxy-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]acetate
CID 156654652
(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R)-tetrahydro-4,6-dioxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl 2,2-Dimethylbutanoate
CID 163490143
[6-(4-Oxoheptyl)-3,4,4a,5,6,7-hexahydronaphthalen-2-yl] acetate
CID 164173986

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione?
The IUPAC name of (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione (CID 11151240) is (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione.
What is the SMILES notation for (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione?
The canonical SMILES for (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione is CC1=CC(C)=C2OC(=O)C(C)C(=O)[C@]2(C)[C@@H]1/C(C)=C/CC(C)C.
What is the InChIKey of (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione?
The InChIKey is VMEJRWPCBZJLEF-KGIHNEKOSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)8-9-12(3)16-13(4)10-14(5)18-20(16,7)17(21)15(6)19(22)23-18/h9-11,15-16H,8H2,1-7H3/b12-9+/t15?,16-,20+/m1/s1.
What are the key properties of (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione?
(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione has a molecular weight of 316.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione is sourced from PubChem (CID 11151240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).