[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate

C19H28O3 — CID 67897597

IUPAC[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate
SMILESCCCC1=C2CCC3C(CC[C@@H]3OC(=O)CC)C2CCC1=O
InChIInChI=1S/C19H28O3/c1-3-5-15-13-6-7-16-14(12(13)8-10-17(15)20)9-11-18(16)22-19(21)4-2/h12,14,16,18H,3-11H2,1-2H3/t12?,14?,16?,18-/m0/s1
InChIKeyCQWQTHMDFBRHRM-YEPLDLHCSA-N
MW304.43 g/mol
LogP4.20
Rot. Bonds4

About [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate

[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate (PubChem CID 67897597) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate
PubChem CID67897597
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate
SMILESCCCC1=C2CCC3C(CC[C@@H]3OC(=O)CC)C2CCC1=O
InChIInChI=1S/C19H28O3/c1-3-5-15-13-6-7-16-14(12(13)8-10-17(15)20)9-11-18(16)22-19(21)4-2/h12,14,16,18H,3-11H2,1-2H3/t12?,14?,16?,18-/m0/s1
InChIKeyCQWQTHMDFBRHRM-YEPLDLHCSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 67897414
(5,7-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) propanoate
CID 68629934
(3-oxo-2-pent-1-en-2-ylcyclopentyl) propanoate
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CID 129231866
(3-oxocyclopentyl) propanoate
CID 91481341
3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 102337325
2-propanoyloxycyclobutane-1-diazonium
CID 175484936
(2-propylcyclohexyl) propanoate
CID 101311520
(2-methylcyclohexyl) propanoate
CID 546179
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
[(1S,2S)-2-aminocyclohexyl] propanoate
CID 67429872
diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate
CID 70587348

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate?
The IUPAC name of [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate (CID 67897597) is [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate.
What is the SMILES notation for [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate?
The canonical SMILES for [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate is CCCC1=C2CCC3C(CC[C@@H]3OC(=O)CC)C2CCC1=O.
What is the InChIKey of [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate?
The InChIKey is CQWQTHMDFBRHRM-YEPLDLHCSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-15-13-6-7-16-14(12(13)8-10-17(15)20)9-11-18(16)22-19(21)4-2/h12,14,16,18H,3-11H2,1-2H3/t12?,14?,16?,18-/m0/s1.
What are the key properties of [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate?
[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate has a molecular weight of 304.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate is sourced from PubChem (CID 67897597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).