ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate

C20H32O3 — CID 138979913

IUPACethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate
SMILESC=CC[C@]12CC[C@H](C(C)C)[C@@]1(C)C=C(OC)[C@]2(C)C(=O)OCC
InChIInChI=1S/C20H32O3/c1-8-11-20-12-10-15(14(3)4)18(20,5)13-16(22-7)19(20,6)17(21)23-9-2/h8,13-15H,1,9-12H2,2-7H3/t15-,18-,19-,20+/m1/s1
InChIKeyHGYIUMHTOZELDO-XLNTUCKNSA-N
MW320.47 g/mol
LogP4.73
Rot. Bonds6

About ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate

ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate (PubChem CID 138979913) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate
PubChem CID138979913
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate
SMILESC=CC[C@]12CC[C@H](C(C)C)[C@@]1(C)C=C(OC)[C@]2(C)C(=O)OCC
InChIInChI=1S/C20H32O3/c1-8-11-20-12-10-15(14(3)4)18(20,5)13-16(22-7)19(20,6)17(21)23-9-2/h8,13-15H,1,9-12H2,2-7H3/t15-,18-,19-,20+/m1/s1
InChIKeyHGYIUMHTOZELDO-XLNTUCKNSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dehydroherbadysinolide
CID 15884891
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
CID 12682006
trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327119
trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327122
dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
CID 23629104
triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate
CID 23630953
(1R,4R,5S,6E,10S,12S)-7,12-dimethyl-4-propan-2-yl-11,15-dioxatetracyclo[12.2.1.01,5.010,12]heptadeca-6,14(17)-dien-16-one
CID 46872826

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate (CID 138979913) is ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate is C=CC[C@]12CC[C@H](C(C)C)[C@@]1(C)C=C(OC)[C@]2(C)C(=O)OCC.
What is the InChIKey of ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate?
The InChIKey is HGYIUMHTOZELDO-XLNTUCKNSA-N. The full InChI is InChI=1S/C20H32O3/c1-8-11-20-12-10-15(14(3)4)18(20,5)13-16(22-7)19(20,6)17(21)23-9-2/h8,13-15H,1,9-12H2,2-7H3/t15-,18-,19-,20+/m1/s1.
What are the key properties of ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate?
ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate is sourced from PubChem (CID 138979913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).