ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate

C15H22O3 — CID 101416064

IUPACethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate
SMILESCCOC(=O)C=C=C1CC[C@]2(C)CCCC[C@]12O
InChIInChI=1S/C15H22O3/c1-3-18-13(16)7-6-12-8-11-14(2)9-4-5-10-15(12,14)17/h7,17H,3-5,8-11H2,1-2H3/t6?,14-,15-/m0/s1
InChIKeyHPKRKQNZWFVFBK-OSGCAOCKSA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds2

About ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate

ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate (PubChem CID 101416064) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate
PubChem CID101416064
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate
SMILESCCOC(=O)C=C=C1CC[C@]2(C)CCCC[C@]12O
InChIInChI=1S/C15H22O3/c1-3-18-13(16)7-6-12-8-11-14(2)9-4-5-10-15(12,14)17/h7,17H,3-5,8-11H2,1-2H3/t6?,14-,15-/m0/s1
InChIKeyHPKRKQNZWFVFBK-OSGCAOCKSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate
CID 102588966
ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate
CID 10378143
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate?
The IUPAC name of ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate (CID 101416064) is ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate?
The canonical SMILES for ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate is CCOC(=O)C=C=C1CC[C@]2(C)CCCC[C@]12O.
What is the InChIKey of ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate?
The InChIKey is HPKRKQNZWFVFBK-OSGCAOCKSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-18-13(16)7-6-12-8-11-14(2)9-4-5-10-15(12,14)17/h7,17H,3-5,8-11H2,1-2H3/t6?,14-,15-/m0/s1.
What are the key properties of ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate?
ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate is sourced from PubChem (CID 101416064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).