(2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid

C29H39NO6 — CID 155724607

IUPAC(2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCCCN(CCC)C1CCc2c(ccc(OCc3ccccc3)c2OC2C[C@@H](O)C[C@@H](C(=O)O)O2)C1
InChIInChI=1S/C29H39NO6/c1-3-14-30(15-4-2)22-11-12-24-21(16-22)10-13-25(34-19-20-8-6-5-7-9-20)28(24)36-27-18-23(31)17-26(35-27)29(32)33/h5-10,13,22-23,26-27,31H,3-4,11-12,14-19H2,1-2H3,(H,32,33)/t22?,23-,26-,27?/m0/s1
InChIKeyODEHXWIYDAFLFN-KUZTXZOQSA-N
MW497.63 g/mol
LogP4.57
Rot. Bonds11

About (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 155724607) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID155724607
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name(2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCCCN(CCC)C1CCc2c(ccc(OCc3ccccc3)c2OC2C[C@@H](O)C[C@@H](C(=O)O)O2)C1
InChIInChI=1S/C29H39NO6/c1-3-14-30(15-4-2)22-11-12-24-21(16-22)10-13-25(34-19-20-8-6-5-7-9-20)28(24)36-27-18-23(31)17-26(35-27)29(32)33/h5-10,13,22-23,26-27,31H,3-4,11-12,14-19H2,1-2H3,(H,32,33)/t22?,23-,26-,27?/m0/s1
InChIKeyODEHXWIYDAFLFN-KUZTXZOQSA-N
XLogP4.57
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid (CID 155724607) is (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid is CCCN(CCC)C1CCc2c(ccc(OCc3ccccc3)c2OC2C[C@@H](O)C[C@@H](C(=O)O)O2)C1.
What is the InChIKey of (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is ODEHXWIYDAFLFN-KUZTXZOQSA-N. The full InChI is InChI=1S/C29H39NO6/c1-3-14-30(15-4-2)22-11-12-24-21(16-22)10-13-25(34-19-20-8-6-5-7-9-20)28(24)36-27-18-23(31)17-26(35-27)29(32)33/h5-10,13,22-23,26-27,31H,3-4,11-12,14-19H2,1-2H3,(H,32,33)/t22?,23-,26-,27?/m0/s1.
What are the key properties of (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 497.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-[[6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155724607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).