methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C25H38O4 — CID 59773112

IUPACmethyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCC(C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C25H38O4/c1-4-5-6-8-17(2)11-12-20-21-13-18-9-7-10-24(29-16-25(27)28-3)22(18)14-19(21)15-23(20)26/h7,9-10,17,19-21,23,26H,4-6,8,11-16H2,1-3H3/t17?,19-,20+,21-,23+/m0/s1
InChIKeyGNOPEWJQLVGCQJ-MBTJYMNDSA-N
MW402.58 g/mol
LogP4.95
Rot. Bonds10

About methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 59773112) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID59773112
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCC(C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C25H38O4/c1-4-5-6-8-17(2)11-12-20-21-13-18-9-7-10-24(29-16-25(27)28-3)22(18)14-19(21)15-23(20)26/h7,9-10,17,19-21,23,26H,4-6,8,11-16H2,1-3H3/t17?,19-,20+,21-,23+/m0/s1
InChIKeyGNOPEWJQLVGCQJ-MBTJYMNDSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate with MolForge

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Related Compounds

(1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;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]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 159555805
2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate
CID 156644881
1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate
CID 90281616
methyl 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-cyclopentyloxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 90289912
[(2S)-3-methylbutan-2-yl] 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]acetate
CID 118147650
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123594004
[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-yl] 3-methylbutanoate
CID 85469146
2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 121480750
[(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate
CID 118147654
methyl 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]-1-hydroxyethyl]-methylamino]acetate
CID 146419073
1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate
CID 90281621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 59773112) is methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCC(C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The InChIKey is GNOPEWJQLVGCQJ-MBTJYMNDSA-N. The full InChI is InChI=1S/C25H38O4/c1-4-5-6-8-17(2)11-12-20-21-13-18-9-7-10-24(29-16-25(27)28-3)22(18)14-19(21)15-23(20)26/h7,9-10,17,19-21,23,26H,4-6,8,11-16H2,1-3H3/t17?,19-,20+,21-,23+/m0/s1.
What are the key properties of methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 402.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 59773112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).