(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one

C14H20O2 — CID 101122180

IUPAC(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one
SMILESCC(C)=C1CC=C2OC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C14H20O2/c1-9(2)11-5-6-12-14(4,8-11)10(3)7-13(15)16-12/h6,10H,5,7-8H2,1-4H3/t10-,14+/m1/s1
InChIKeyBGDKGMPMBUNYIU-YGRLFVJLSA-N
MW220.31 g/mol
LogP3.59
Rot. Bonds

About (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one

(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one (PubChem CID 101122180) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one.

Molecular Properties

Compound Name(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one
PubChem CID101122180
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one
SMILESCC(C)=C1CC=C2OC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C14H20O2/c1-9(2)11-5-6-12-14(4,8-11)10(3)7-13(15)16-12/h6,10H,5,7-8H2,1-4H3/t10-,14+/m1/s1
InChIKeyBGDKGMPMBUNYIU-YGRLFVJLSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 177648081
Hexahydrochromenone
CID 10796931
(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione
CID 11151240
5,9-Dimethyl-2-oxaspiro[5.5]undec-9-en-1-one
CID 49871244
7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione
CID 90871489
(3R,4aR,8R,8aR)-3-tert-butyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 102007696
[(4aS,8aR)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
CID 138982997
7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-4a,5,6,7-tetrahydro-2H-chromene-2,4(3H)-dione
CID 139077011
tetrahydro-6-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2H-pyran-2-one
CID 3023999
6a,9,9,10b-tetramethyl-2,6,7,8,10,10a-hexahydro-1H-benzo[f]chromen-3-one
CID 289602
4a,7,7-Trimethyl-3,4,4a,5,6,7-hexahydro-2h-chromen-2-one
CID 289612
2H-1-Benzopyran-2-one, 3,4,4a,5,6,7-hexahydro-4a-methyl-
CID 573836

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one?
The IUPAC name of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one (CID 101122180) is (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one.
What is the SMILES notation for (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one?
The canonical SMILES for (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one is CC(C)=C1CC=C2OC(=O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one?
The InChIKey is BGDKGMPMBUNYIU-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)11-5-6-12-14(4,8-11)10(3)7-13(15)16-12/h6,10H,5,7-8H2,1-4H3/t10-,14+/m1/s1.
What are the key properties of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one?
(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one is sourced from PubChem (CID 101122180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).