3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

C21H26O9 — CID 166517530

IUPAC3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESO=C(CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C21H26O9/c22-11-16-18(24)20(19(25)21(26)30-16)29-12-17(23)28-9-3-8-27-15-7-6-13-4-1-2-5-14(13)10-15/h1-2,4-7,10,16,18-22,24-26H,3,8-9,11-12H2/t16-,18-,19-,20+,21?/m1/s1
InChIKeyAOZJRPVLSWCQRY-CTLHLVSWSA-N
MW422.43 g/mol
LogP-0.03
Rot. Bonds9

About 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (PubChem CID 166517530) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Name3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
PubChem CID166517530
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESO=C(CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C21H26O9/c22-11-16-18(24)20(19(25)21(26)30-16)29-12-17(23)28-9-3-8-27-15-7-6-13-4-1-2-5-14(13)10-15/h1-2,4-7,10,16,18-22,24-26H,3,8-9,11-12H2/t16-,18-,19-,20+,21?/m1/s1
InChIKeyAOZJRPVLSWCQRY-CTLHLVSWSA-N
XLogP-0.03
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol
CID 166517573
(3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 166517515
(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 166517579
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol
CID 166703720
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 22880301
2-bromoethyl 2-naphthalen-2-yloxyacetate
CID 22163309
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
CID 159584072

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The IUPAC name of 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (CID 166517530) is 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.
What is the SMILES notation for 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The canonical SMILES for 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is O=C(CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)OCCCOc1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The InChIKey is AOZJRPVLSWCQRY-CTLHLVSWSA-N. The full InChI is InChI=1S/C21H26O9/c22-11-16-18(24)20(19(25)21(26)30-16)29-12-17(23)28-9-3-8-27-15-7-6-13-4-1-2-5-14(13)10-15/h1-2,4-7,10,16,18-22,24-26H,3,8-9,11-12H2/t16-,18-,19-,20+,21?/m1/s1.
What are the key properties of 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 422.43 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yloxypropyl 2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 166517530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).