[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate

C37H40O20 — CID 130315555

IUPAC[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
SMILESO=C(O)OCC(O)COc1ccc2ccc(OCC(O)COC(=O)O)c(Cc3c(OCC(O)COC(=O)O)ccc4ccc(OCC(O)COC(=O)O)cc34)c2c1
InChIInChI=1S/C37H40O20/c38-22(16-54-34(42)43)12-50-26-5-1-20-3-7-32(52-14-24(40)18-56-36(46)47)30(28(20)9-26)11-31-29-10-27(51-13-23(39)17-55-35(44)45)6-2-21(29)4-8-33(31)53-15-25(41)19-57-37(48)49/h1-10,22-25,38-41H,11-19H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyCMZAEKHPUVFWGN-UHFFFAOYSA-N
MW804.71 g/mol
LogP3.32
Rot. Bonds22

About [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate

[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate (PubChem CID 130315555) has the molecular formula C37H40O20 and a molecular weight of 804.71 g/mol. Its IUPAC name is [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
PubChem CID130315555
Molecular FormulaC37H40O20
Molecular Weight804.71 g/mol
Exact Mass804.21
IUPAC Name[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
SMILESO=C(O)OCC(O)COc1ccc2ccc(OCC(O)COC(=O)O)c(Cc3c(OCC(O)COC(=O)O)ccc4ccc(OCC(O)COC(=O)O)cc34)c2c1
InChIInChI=1S/C37H40O20/c38-22(16-54-34(42)43)12-50-26-5-1-20-3-7-32(52-14-24(40)18-56-36(46)47)30(28(20)9-26)11-31-29-10-27(51-13-23(39)17-55-35(44)45)6-2-21(29)4-8-33(31)53-15-25(41)19-57-37(48)49/h1-10,22-25,38-41H,11-19H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyCMZAEKHPUVFWGN-UHFFFAOYSA-N
XLogP3.32
TPSA303.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.71
LogP ≤ 53.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
CID 135177841
[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate
CID 166740512
[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate
CID 122693925
N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide
CID 167646428
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 13090982
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894
[1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium
CID 144588977
1-(1,6-dibromonaphthalen-2-yl)oxy-3-phenoxypropan-2-ol
CID 59342996
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate?
The IUPAC name of [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate (CID 130315555) is [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate.
What is the SMILES notation for [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate?
The canonical SMILES for [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate is O=C(O)OCC(O)COc1ccc2ccc(OCC(O)COC(=O)O)c(Cc3c(OCC(O)COC(=O)O)ccc4ccc(OCC(O)COC(=O)O)cc34)c2c1.
What is the InChIKey of [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate?
The InChIKey is CMZAEKHPUVFWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O20/c38-22(16-54-34(42)43)12-50-26-5-1-20-3-7-32(52-14-24(40)18-56-36(46)47)30(28(20)9-26)11-31-29-10-27(51-13-23(39)17-55-35(44)45)6-2-21(29)4-8-33(31)53-15-25(41)19-57-37(48)49/h1-10,22-25,38-41H,11-19H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate?
[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate has a molecular weight of 804.71 g/mol, XLogP of 3.32, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate is sourced from PubChem (CID 130315555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).