ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate

C16H24O3 — CID 70827465

IUPACethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1=CCC([C@H]2CC[C@@H](O)C2)C=C1
InChIInChI=1S/C16H24O3/c1-2-19-16(18)10-5-12-3-6-13(7-4-12)14-8-9-15(17)11-14/h3-4,6,13-15,17H,2,5,7-11H2,1H3/t13?,14-,15+/m0/s1
InChIKeyLVJSNPPPWJGBAS-NOYMGPGASA-N
MW264.36 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate

ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate (PubChem CID 70827465) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate
PubChem CID70827465
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1=CCC([C@H]2CC[C@@H](O)C2)C=C1
InChIInChI=1S/C16H24O3/c1-2-19-16(18)10-5-12-3-6-13(7-4-12)14-8-9-15(17)11-14/h3-4,6,13-15,17H,2,5,7-11H2,1H3/t13?,14-,15+/m0/s1
InChIKeyLVJSNPPPWJGBAS-NOYMGPGASA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate with MolForge

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Related Compounds

Terrstatin A
CID 156582451
Terrstatin B
CID 156582452
Tricinoloniol acid A
CID 156583024
Tricinoloniol acid B
CID 156583025
[(1S,3S,7S,8S,8aR)-8-ethyl-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 60081575
propyl 2-fluoro-7-[(1S,2R,5S)-2-fluoro-5-hydroxy-2-(3-hydroxyoctyl)cyclopentyl]-2-methyl-3-methylidenehept-5-enoate
CID 54547291
propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
CID 91066192
ethyl (Z)-7-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 145817537
methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate
CID 10737271
[(1S,7S,8S,8aR)-8-(hydroxymethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 13891295
(3-Hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
CID 20678452
[8-(3,5-Dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20697410

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate (CID 70827465) is ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate is CCOC(=O)CCC1=CCC([C@H]2CC[C@@H](O)C2)C=C1.
What is the InChIKey of ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate?
The InChIKey is LVJSNPPPWJGBAS-NOYMGPGASA-N. The full InChI is InChI=1S/C16H24O3/c1-2-19-16(18)10-5-12-3-6-13(7-4-12)14-8-9-15(17)11-14/h3-4,6,13-15,17H,2,5,7-11H2,1H3/t13?,14-,15+/m0/s1.
What are the key properties of ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate?
ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate has a molecular weight of 264.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S,3R)-3-hydroxycyclopentyl]cyclohexa-1,5-dien-1-yl]propanoate is sourced from PubChem (CID 70827465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).