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

C23H32O7 — CID 145213065

IUPAC2-[[(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
SMILESC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)CCCO
InChIInChI=1S/C23H32O7/c1-14(25)7-8-17-18-10-15-4-2-5-20(29-13-22(26)27)19(15)11-16(18)12-21(17)30-23(28)6-3-9-24/h2,4-5,14,16-18,21,24-25H,3,6-13H2,1H3,(H,26,27)/t14-,16-,17+,18-,21+/m0/s1
InChIKeyUTUAEEYKKIVSEH-HFEWUVCRSA-N
MW420.50 g/mol
LogP2.35
Rot. Bonds10

About 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

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 (PubChem CID 145213065) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID145213065
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name2-[[(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
SMILESC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)CCCO
InChIInChI=1S/C23H32O7/c1-14(25)7-8-17-18-10-15-4-2-5-20(29-13-22(26)27)19(15)11-16(18)12-21(17)30-23(28)6-3-9-24/h2,4-5,14,16-18,21,24-25H,3,6-13H2,1H3,(H,26,27)/t14-,16-,17+,18-,21+/m0/s1
InChIKeyUTUAEEYKKIVSEH-HFEWUVCRSA-N
XLogP2.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708
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
2-[[(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2-(2-methylpropanoyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 170361524
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxypentyl]-2-propanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 121485783
2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 145213110
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2R)-2-hydroxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139736
2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634712
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
(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)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139737
[(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)CCCO.
What is the InChIKey of 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?
The InChIKey is UTUAEEYKKIVSEH-HFEWUVCRSA-N. The full InChI is InChI=1S/C23H32O7/c1-14(25)7-8-17-18-10-15-4-2-5-20(29-13-22(26)27)19(15)11-16(18)12-21(17)30-23(28)6-3-9-24/h2,4-5,14,16-18,21,24-25H,3,6-13H2,1H3,(H,26,27)/t14-,16-,17+,18-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.50 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145213065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).