ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate

C15H20O3 — CID 102588966

IUPACethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate
SMILESCCOC(=O)C=C=C1CC[C@H]2[C@@H]3CCC[C@@H]3[C@@]12O
InChIInChI=1S/C15H20O3/c1-2-18-14(16)9-7-10-6-8-13-11-4-3-5-12(11)15(10,13)17/h9,11-13,17H,2-6,8H2,1H3/t7?,11-,12+,13+,15+/m1/s1
InChIKeyAQSNHKOJZFZUQB-CTKRLTIJSA-N
MW248.32 g/mol
LogP2.20
Rot. Bonds2

About ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate

ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate (PubChem CID 102588966) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate
PubChem CID102588966
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate
SMILESCCOC(=O)C=C=C1CC[C@H]2[C@@H]3CCC[C@@H]3[C@@]12O
InChIInChI=1S/C15H20O3/c1-2-18-14(16)9-7-10-6-8-13-11-4-3-5-12(11)15(10,13)17/h9,11-13,17H,2-6,8H2,1H3/t7?,11-,12+,13+,15+/m1/s1
InChIKeyAQSNHKOJZFZUQB-CTKRLTIJSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate
CID 101416064
ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate
CID 11380060
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate?
The IUPAC name of ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate (CID 102588966) is ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate?
The canonical SMILES for ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate is CCOC(=O)C=C=C1CC[C@H]2[C@@H]3CCC[C@@H]3[C@@]12O.
What is the InChIKey of ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate?
The InChIKey is AQSNHKOJZFZUQB-CTKRLTIJSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-18-14(16)9-7-10-6-8-13-11-4-3-5-12(11)15(10,13)17/h9,11-13,17H,2-6,8H2,1H3/t7?,11-,12+,13+,15+/m1/s1.
What are the key properties of ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate?
ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate is sourced from PubChem (CID 102588966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).