(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

C22H30O7 — CID 155261400

IUPAC(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
SMILESC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O[C@@H](C)C(=O)O)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C22H30O7/c1-12(23)6-7-16-17-8-14-4-3-5-20(18(14)9-15(17)10-19(16)24)28-11-21(25)29-13(2)22(26)27/h3-5,12-13,15-17,19,23-24H,6-11H2,1-2H3,(H,26,27)/t12-,13-,15-,16+,17-,19+/m0/s1
InChIKeyUJJIBESOEBQBQD-BCQMGTOTSA-N
MW406.48 g/mol
LogP1.95
Rot. Bonds8

About (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

(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 (PubChem CID 155261400) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155261400
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(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
SMILESC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O[C@@H](C)C(=O)O)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C22H30O7/c1-12(23)6-7-16-17-8-14-4-3-5-20(18(14)9-15(17)10-19(16)24)28-11-21(25)29-13(2)22(26)27/h3-5,12-13,15-17,19,23-24H,6-11H2,1-2H3,(H,26,27)/t12-,13-,15-,16+,17-,19+/m0/s1
InChIKeyUJJIBESOEBQBQD-BCQMGTOTSA-N
XLogP1.95
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(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-[[(2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;4-hydroxypentan-2-one;4-oxopentan-2-yl 2-[[(2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 158613747
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;4-hydroxypentan-2-one;4-oxopentan-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 158613748
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
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-[[(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
2-[[(1R,2R,3aS,9aS)-2-(4-hydroxybutanoyloxy)-1-[(3S)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 145213065
[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-[[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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O[C@@H](C)C(=O)O)c3C[C@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is UJJIBESOEBQBQD-BCQMGTOTSA-N. The full InChI is InChI=1S/C22H30O7/c1-12(23)6-7-16-17-8-14-4-3-5-20(18(14)9-15(17)10-19(16)24)28-11-21(25)29-13(2)22(26)27/h3-5,12-13,15-17,19,23-24H,6-11H2,1-2H3,(H,26,27)/t12-,13-,15-,16+,17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.48 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155261400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).