(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione

C19H22O3 — CID 134940872

IUPAC(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione
SMILESC=C[C@]1(OCc2ccccc2)C[C@H]2[C@H](C(=O)CC2(C)C)C1=O
InChIInChI=1S/C19H22O3/c1-4-19(22-12-13-8-6-5-7-9-13)10-14-16(17(19)21)15(20)11-18(14,2)3/h4-9,14,16H,1,10-12H2,2-3H3/t14-,16+,19-/m0/s1
InChIKeyOWPPEXDZLLPBPI-GMBSWORKSA-N
MW298.38 g/mol
LogP3.33
Rot. Bonds4

About (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione

(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione (PubChem CID 134940872) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione.

Molecular Properties

Compound Name(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione
PubChem CID134940872
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione
SMILESC=C[C@]1(OCc2ccccc2)C[C@H]2[C@H](C(=O)CC2(C)C)C1=O
InChIInChI=1S/C19H22O3/c1-4-19(22-12-13-8-6-5-7-9-13)10-14-16(17(19)21)15(20)11-18(14,2)3/h4-9,14,16H,1,10-12H2,2-3H3/t14-,16+,19-/m0/s1
InChIKeyOWPPEXDZLLPBPI-GMBSWORKSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.33
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

6-(Benzyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 376775
3-Phenylmethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 69910612
(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one
CID 10539992
(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 10730911
ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate
CID 10937547
(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one
CID 11336363
cis-(2S,3R)-2-methyl-3-(5-phenylmethoxypent-1-en-2-yl)cyclopentan-1-one
CID 11975032
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
(2R)-2-ethenyl-4,4-diphenyl-2-phenylmethoxycyclopentan-1-one
CID 101857697
(2R)-2-ethenyl-4,4-diethyl-2-phenylmethoxycyclopentan-1-one
CID 101857698
cis-(2R,4S)-4-tert-butyl-2-ethenyl-2-phenylmethoxycyclopentan-1-one
CID 101857701
2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one
CID 102106176

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione?
The IUPAC name of (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione (CID 134940872) is (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione.
What is the SMILES notation for (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione?
The canonical SMILES for (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione is C=C[C@]1(OCc2ccccc2)C[C@H]2[C@H](C(=O)CC2(C)C)C1=O.
What is the InChIKey of (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione?
The InChIKey is OWPPEXDZLLPBPI-GMBSWORKSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-19(22-12-13-8-6-5-7-9-13)10-14-16(17(19)21)15(20)11-18(14,2)3/h4-9,14,16H,1,10-12H2,2-3H3/t14-,16+,19-/m0/s1.
What are the key properties of (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione?
(3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione has a molecular weight of 298.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aR)-5-ethenyl-3,3-dimethyl-5-phenylmethoxy-2,3a,4,6a-tetrahydropentalene-1,6-dione is sourced from PubChem (CID 134940872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).