(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid

C38H38O4 — CID 10257188

IUPAC(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid
SMILESO=C(O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CCCCCc1cccc2ccccc12
InChIInChI=1S/C38H38O4/c39-36(27-12-1-5-16-29-18-15-19-30-17-13-14-26-34(29)30)35(37(40)41)28-42-38(31-20-6-2-7-21-31,32-22-8-3-9-23-32)33-24-10-4-11-25-33/h2-4,6-11,13-15,17-26,35-36,39H,1,5,12,16,27-28H2,(H,40,41)/t35-,36-/m0/s1
InChIKeyKJSTUYMKTNMHIO-ZPGRZCPFSA-N
MW558.72 g/mol
LogP8.01
Rot. Bonds14

About (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid

(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid (PubChem CID 10257188) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid
PubChem CID10257188
Molecular FormulaC38H38O4
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC Name(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid
SMILESO=C(O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CCCCCc1cccc2ccccc12
InChIInChI=1S/C38H38O4/c39-36(27-12-1-5-16-29-18-15-19-30-17-13-14-26-34(29)30)35(37(40)41)28-42-38(31-20-6-2-7-21-31,32-22-8-3-9-23-32)33-24-10-4-11-25-33/h2-4,6-11,13-15,17-26,35-36,39H,1,5,12,16,27-28H2,(H,40,41)/t35-,36-/m0/s1
InChIKeyKJSTUYMKTNMHIO-ZPGRZCPFSA-N
XLogP8.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
CID 11723294
(2R,3R)-3-hydroxy-5-(3-phenyldiazenylphenyl)-2-(trityloxymethyl)pentanoic acid
CID 10415617
(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
CID 10484122
1-O-benzyl 8-O-methyl (2S,3S)-3-hydroxy-2-(trityloxymethyl)octanedioate
CID 10393151
[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate
CID 87827841
methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
CID 10258249
2-decyl-3-(12-pyren-1-yldodecyl)cyclohexa-2,5-diene-1,4-dione;(2S)-2,3-dihydroxy-1-trityloxynonan-4-one
CID 88664222
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
CID 22610383
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
CID 10485371
1-trityloxyoctadecan-2-ol
CID 10436974
(2S,3S,4S,5R)-6-trityloxyhexane-1,2,3,4,5-pentol
CID 11761668

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid (CID 10257188) is (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid is O=C(O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CCCCCc1cccc2ccccc12.
What is the InChIKey of (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid?
The InChIKey is KJSTUYMKTNMHIO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C38H38O4/c39-36(27-12-1-5-16-29-18-15-19-30-17-13-14-26-34(29)30)35(37(40)41)28-42-38(31-20-6-2-7-21-31,32-22-8-3-9-23-32)33-24-10-4-11-25-33/h2-4,6-11,13-15,17-26,35-36,39H,1,5,12,16,27-28H2,(H,40,41)/t35-,36-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid?
(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid has a molecular weight of 558.72 g/mol, XLogP of 8.01, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid is sourced from PubChem (CID 10257188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).