ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate

C16H24O3 — CID 135012301

IUPACethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate
SMILESC=CC1=CCCC2(O)CCCCC2(C(=O)OCC)C1
InChIInChI=1S/C16H24O3/c1-3-13-8-7-11-16(18)10-6-5-9-15(16,12-13)14(17)19-4-2/h3,8,18H,1,4-7,9-12H2,2H3
InChIKeyWATGLVOECGYBPH-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds3

About ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate

ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate (PubChem CID 135012301) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate
PubChem CID135012301
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate
SMILESC=CC1=CCCC2(O)CCCCC2(C(=O)OCC)C1
InChIInChI=1S/C16H24O3/c1-3-13-8-7-11-16(18)10-6-5-9-15(16,12-13)14(17)19-4-2/h3,8,18H,1,4-7,9-12H2,2H3
InChIKeyWATGLVOECGYBPH-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate?
The IUPAC name of ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate (CID 135012301) is ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate.
What is the SMILES notation for ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate?
The canonical SMILES for ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate is C=CC1=CCCC2(O)CCCCC2(C(=O)OCC)C1.
What is the InChIKey of ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate?
The InChIKey is WATGLVOECGYBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-13-8-7-11-16(18)10-6-5-9-15(16,12-13)14(17)19-4-2/h3,8,18H,1,4-7,9-12H2,2H3.
What are the key properties of ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate?
ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethenyl-9a-hydroxy-2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-4a-carboxylate is sourced from PubChem (CID 135012301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).