(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H28O5 — CID 129163445

IUPAC(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(-c2ccc3c4c(ccc(O)c24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H28O5/c1-16-15-18-7-5-6-8-19(18)25(23(16)27(28(31)32)34-29(2,3)4)20-10-12-22-24-17(13-14-33-22)9-11-21(30)26(20)24/h5-12,15,27,30H,13-14H2,1-4H3,(H,31,32)/t27-/m0/s1
InChIKeyYMOYTTUFKSAMHY-MHZLTWQESA-N
MW456.54 g/mol
LogP6.55
Rot. Bonds4

About (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129163445) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129163445
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(-c2ccc3c4c(ccc(O)c24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H28O5/c1-16-15-18-7-5-6-8-19(18)25(23(16)27(28(31)32)34-29(2,3)4)20-10-12-22-24-17(13-14-33-22)9-11-21(30)26(20)24/h5-12,15,27,30H,13-14H2,1-4H3,(H,31,32)/t27-/m0/s1
InChIKeyYMOYTTUFKSAMHY-MHZLTWQESA-N
XLogP6.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404977
(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126097
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid
CID 78137166
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78137629
(2S)-2-(1-fluoro-2-methylbutan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2R)-2-(1-fluoro-2-methylbutan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;bis((2S)-2-(2-methylbutan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid);bis((2R)-2-(2-methylbutan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid)
CID 157447109
(2S)-2-[6-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126117
(2S)-2-[5,7-difluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126287
(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71620768
(2S)-2-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626672
1-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027183
[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium
CID 123587163
(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56601715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129163445) is (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2ccccc2c(-c2ccc3c4c(ccc(O)c24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YMOYTTUFKSAMHY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28O5/c1-16-15-18-7-5-6-8-19(18)25(23(16)27(28(31)32)34-29(2,3)4)20-10-12-22-24-17(13-14-33-22)9-11-21(30)26(20)24/h5-12,15,27,30H,13-14H2,1-4H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129163445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).