benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C24H28O4 — CID 138726485

IUPACbenzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCC[C@H]1C2Cc3cccc(OCC(=O)OCc4ccccc4)c3CC2C[C@@H]1O
InChIInChI=1S/C24H28O4/c1-2-19-20-11-17-9-6-10-23(21(17)12-18(20)13-22(19)25)27-15-24(26)28-14-16-7-4-3-5-8-16/h3-10,18-20,22,25H,2,11-15H2,1H3/t18?,19-,20?,22-/m0/s1
InChIKeyMMXHKNYHBAMWHO-OYZUSSLQSA-N
MW380.48 g/mol
LogP3.93
Rot. Bonds6

About benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 138726485) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID138726485
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namebenzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCC[C@H]1C2Cc3cccc(OCC(=O)OCc4ccccc4)c3CC2C[C@@H]1O
InChIInChI=1S/C24H28O4/c1-2-19-20-11-17-9-6-10-23(21(17)12-18(20)13-22(19)25)27-15-24(26)28-14-16-7-4-3-5-8-16/h3-10,18-20,22,25H,2,11-15H2,1H3/t18?,19-,20?,22-/m0/s1
InChIKeyMMXHKNYHBAMWHO-OYZUSSLQSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate with MolForge

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Related Compounds

benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 159670521
CID 160701818
CID 160701818
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 134170314
2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetic acid;benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate;methane
CID 162109591
octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 145001014
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]propanoate
CID 134383838
2-[[(1R,2R,3aS,9aS)-1-(3-ethoxycarbonyloxypropyl)-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138487132
2-[[(2R,9aS)-2-hydroxy-1-[(3R)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 163564422
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 156625857
(2S)-2-[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxypropanoic acid
CID 155261400
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138487180

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 138726485) is benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CC[C@H]1C2Cc3cccc(OCC(=O)OCc4ccccc4)c3CC2C[C@@H]1O.
What is the InChIKey of benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The InChIKey is MMXHKNYHBAMWHO-OYZUSSLQSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-19-20-11-17-9-6-10-23(21(17)12-18(20)13-22(19)25)27-15-24(26)28-14-16-7-4-3-5-8-16/h3-10,18-20,22,25H,2,11-15H2,1H3/t18?,19-,20?,22-/m0/s1.
What are the key properties of benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 380.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 138726485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).