ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate

C18H26O3 — CID 25131802

IUPACethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)C[C@@H]2CCCC[C@]2(CC=C)C1=O
InChIInChI=1S/C18H26O3/c1-4-10-17-12-8-7-9-14(17)13-18(11-5-2,15(17)19)16(20)21-6-3/h4-5,14H,1-2,6-13H2,3H3/t14-,17-,18+/m0/s1
InChIKeyRVTQEFOBVKKOGB-JCGIZDLHSA-N
MW290.40 g/mol
LogP3.84
Rot. Bonds6

About ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate

ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate (PubChem CID 25131802) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
PubChem CID25131802
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)C[C@@H]2CCCC[C@]2(CC=C)C1=O
InChIInChI=1S/C18H26O3/c1-4-10-17-12-8-7-9-14(17)13-18(11-5-2,15(17)19)16(20)21-6-3/h4-5,14H,1-2,6-13H2,3H3/t14-,17-,18+/m0/s1
InChIKeyRVTQEFOBVKKOGB-JCGIZDLHSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.84
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

[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
CID 11149740
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
ethyl (1R,2S,4R,5R,8R,9S,11R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
CID 11404697
ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
CID 12012143
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
3a,4-Dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
CID 85340753
[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate
CID 101258098
Ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate
CID 103574682
ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
CID 134939694

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The IUPAC name of ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate (CID 25131802) is ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The canonical SMILES for ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate is C=CC[C@@]1(C(=O)OCC)C[C@@H]2CCCC[C@]2(CC=C)C1=O.
What is the InChIKey of ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The InChIKey is RVTQEFOBVKKOGB-JCGIZDLHSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-10-17-12-8-7-9-14(17)13-18(11-5-2,15(17)19)16(20)21-6-3/h4-5,14H,1-2,6-13H2,3H3/t14-,17-,18+/m0/s1.
What are the key properties of ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate is sourced from PubChem (CID 25131802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).