diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C25H32O5 — CID 134847424

IUPACdiethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESC=C(C)C1=C2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C25H32O5/c1-7-28-22(26)25(23(27)29-8-2)14-18-19(15-25)24(5,6)30-21(20(18)16(3)4)17-12-10-9-11-13-17/h9-13,19,21H,3,7-8,14-15H2,1-2,4-6H3/t19-,21-/m0/s1
InChIKeyJNZOWZTZBVFONM-FPOVZHCZSA-N
MW412.53 g/mol
LogP4.93
Rot. Bonds6

About diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 134847424) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID134847424
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namediethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESC=C(C)C1=C2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C25H32O5/c1-7-28-22(26)25(23(27)29-8-2)14-18-19(15-25)24(5,6)30-21(20(18)16(3)4)17-12-10-9-11-13-17/h9-13,19,21H,3,7-8,14-15H2,1-2,4-6H3/t19-,21-/m0/s1
InChIKeyJNZOWZTZBVFONM-FPOVZHCZSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
(2R,3aS,3bS,7aS,7bR)-4'-Ethenyl-4',7-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-7b-phenyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione
CID 70697727
Biyouyanagin A
CID 16744448
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
Biyouyanagin B
CID 71590942
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
14-Phenyl-13-oxadispiro[4.1.4.3]tetradecane-6,12-dione
CID 2941512
3,3,5-trimethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 5168343
ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584603
ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54585542
(1S,2S,4R,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-8-[(2S)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 44255233
4'-Ethenyl-4',11-dimethyl-8-(6-methylhept-5-en-2-yl)-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 72980936

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 134847424) is diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is C=C(C)C1=C2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is JNZOWZTZBVFONM-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32O5/c1-7-28-22(26)25(23(27)29-8-2)14-18-19(15-25)24(5,6)30-21(20(18)16(3)4)17-12-10-9-11-13-17/h9-13,19,21H,3,7-8,14-15H2,1-2,4-6H3/t19-,21-/m0/s1.
What are the key properties of diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 412.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,7aS)-1,1-dimethyl-3-phenyl-4-prop-1-en-2-yl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 134847424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).