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

C22H30O6 — CID 170361524

IUPAC2-[[(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
SMILESCC(C)C(=O)O[C@@H]1C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]2[C@H]1CCCO
InChIInChI=1S/C22H30O6/c1-13(2)22(26)28-20-11-15-10-18-14(9-17(15)16(20)6-4-8-23)5-3-7-19(18)27-12-21(24)25/h3,5,7,13,15-17,20,23H,4,6,8-12H2,1-2H3,(H,24,25)/t15-,16+,17-,20+/m0/s1
InChIKeyPJMPMAVSYAPEOA-PFRQMTDMSA-N
MW390.48 g/mol
LogP2.84
Rot. Bonds8

About 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

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 (PubChem CID 170361524) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID170361524
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-[[(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
SMILESCC(C)C(=O)O[C@@H]1C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]2[C@H]1CCCO
InChIInChI=1S/C22H30O6/c1-13(2)22(26)28-20-11-15-10-18-14(9-17(15)16(20)6-4-8-23)5-3-7-19(18)27-12-21(24)25/h3,5,7,13,15-17,20,23H,4,6,8-12H2,1-2H3,(H,24,25)/t15-,16+,17-,20+/m0/s1
InChIKeyPJMPMAVSYAPEOA-PFRQMTDMSA-N
XLogP2.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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)-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;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2S)-2-hydroxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2R)-2-methoxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2S)-2-methoxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-(2-methylpropanoyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 160669611
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)-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-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
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-[[(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-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708
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-[[(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)O[C@@H]1C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@@H]2[C@H]1CCCO.
What is the InChIKey of 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?
The InChIKey is PJMPMAVSYAPEOA-PFRQMTDMSA-N. The full InChI is InChI=1S/C22H30O6/c1-13(2)22(26)28-20-11-15-10-18-14(9-17(15)16(20)6-4-8-23)5-3-7-19(18)27-12-21(24)25/h3,5,7,13,15-17,20,23H,4,6,8-12H2,1-2H3,(H,24,25)/t15-,16+,17-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170361524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).