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

C30H44O7 — CID 90289912

IUPACmethyl 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
SMILESCCCCC[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O)OC(=O)OC1CCCC1
InChIInChI=1S/C30H44O7/c1-3-4-5-10-23(37-30(33)36-22-11-6-7-12-22)14-15-24-25-16-20-9-8-13-28(35-19-29(32)34-2)26(20)17-21(25)18-27(24)31/h8-9,13,21-25,27,31H,3-7,10-12,14-19H2,1-2H3/t21-,23+,24+,25-,27+/m0/s1
InChIKeyVNVMRDLQLUZCFW-VNXBHDGDSA-N
MW516.68 g/mol
LogP5.78
Rot. Bonds12

About 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

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 (PubChem CID 90289912) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90289912
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Namemethyl 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
SMILESCCCCC[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O)OC(=O)OC1CCCC1
InChIInChI=1S/C30H44O7/c1-3-4-5-10-23(37-30(33)36-22-11-6-7-12-22)14-15-24-25-16-20-9-8-13-28(35-19-29(32)34-2)26(20)17-21(25)18-27(24)31/h8-9,13,21-25,27,31H,3-7,10-12,14-19H2,1-2H3/t21-,23+,24+,25-,27+/m0/s1
InChIKeyVNVMRDLQLUZCFW-VNXBHDGDSA-N
XLogP5.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(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-[[(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
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
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
CID 160701818
CID 160701818
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634700
2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155384833
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(2-hydroxyethoxycarbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(2-methoxyethoxycarbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 159474564
[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
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139758
methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59733200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O)OC(=O)OC1CCCC1.
What is the InChIKey of 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?
The InChIKey is VNVMRDLQLUZCFW-VNXBHDGDSA-N. The full InChI is InChI=1S/C30H44O7/c1-3-4-5-10-23(37-30(33)36-22-11-6-7-12-22)14-15-24-25-16-20-9-8-13-28(35-19-29(32)34-2)26(20)17-21(25)18-27(24)31/h8-9,13,21-25,27,31H,3-7,10-12,14-19H2,1-2H3/t21-,23+,24+,25-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 516.68 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90289912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).