3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid

C34H34O10 — CID 18666534

IUPAC3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid
SMILESCC1(C)O[C@@H]([C@H]2OC(C)(C)O[C@@H]2COc2cc3ccccc3cc2C(=O)O)[C@H](COc2cc3ccccc3cc2C(=O)O)O1
InChIInChI=1S/C34H34O10/c1-33(2)41-27(17-39-25-15-21-11-7-5-9-19(21)13-23(25)31(35)36)29(43-33)30-28(42-34(3,4)44-30)18-40-26-16-22-12-8-6-10-20(22)14-24(26)32(37)38/h5-16,27-30H,17-18H2,1-4H3,(H,35,36)(H,37,38)/t27-,28+,29+,30-
InChIKeyRHBWHHSKODXLRQ-LPOKLPNDSA-N
MW602.64 g/mol
LogP5.89
Rot. Bonds9

About 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid

3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid (PubChem CID 18666534) has the molecular formula C34H34O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid
PubChem CID18666534
Molecular FormulaC34H34O10
Molecular Weight602.64 g/mol
Exact Mass602.22
IUPAC Name3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid
SMILESCC1(C)O[C@@H]([C@H]2OC(C)(C)O[C@@H]2COc2cc3ccccc3cc2C(=O)O)[C@H](COc2cc3ccccc3cc2C(=O)O)O1
InChIInChI=1S/C34H34O10/c1-33(2)41-27(17-39-25-15-21-11-7-5-9-19(21)13-23(25)31(35)36)29(43-33)30-28(42-34(3,4)44-30)18-40-26-16-22-12-8-6-10-20(22)14-24(26)32(37)38/h5-16,27-30H,17-18H2,1-4H3,(H,35,36)(H,37,38)/t27-,28+,29+,30-
InChIKeyRHBWHHSKODXLRQ-LPOKLPNDSA-N
XLogP5.89
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid
CID 67635252
3-(2-aminopropoxy)naphthalene-2-carboxylic acid;hydrochloride
CID 170916397
3-[2-(methylamino)-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 18069619
4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid
CID 54078381
3-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702043
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-oxochromene-3-carboxylate
CID 135015021
[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate
CID 13312309
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxybenzoic acid
CID 116520659
3-(5-methylpyrimidin-2-yl)oxynaphthalene-2-carboxylic acid
CID 63206053
3-(2-pyrazol-1-ylethoxy)naphthalene-2-carboxylic acid
CID 61491780
3-(3-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 54032233

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid (CID 18666534) is 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid is CC1(C)O[C@@H]([C@H]2OC(C)(C)O[C@@H]2COc2cc3ccccc3cc2C(=O)O)[C@H](COc2cc3ccccc3cc2C(=O)O)O1.
What is the InChIKey of 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid?
The InChIKey is RHBWHHSKODXLRQ-LPOKLPNDSA-N. The full InChI is InChI=1S/C34H34O10/c1-33(2)41-27(17-39-25-15-21-11-7-5-9-19(21)13-23(25)31(35)36)29(43-33)30-28(42-34(3,4)44-30)18-40-26-16-22-12-8-6-10-20(22)14-24(26)32(37)38/h5-16,27-30H,17-18H2,1-4H3,(H,35,36)(H,37,38)/t27-,28+,29+,30-.
What are the key properties of 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid?
3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid has a molecular weight of 602.64 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 18666534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).