2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione

C31H27NO6S — CID 11364723

IUPAC2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@H](O)[C@@H](COCc2ccc3ccccc3c2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C31H27NO6S/c33-27-25(18-37-17-19-14-15-20-8-4-5-9-21(20)16-19)38-31(39-22-10-2-1-3-11-22)26(28(27)34)32-29(35)23-12-6-7-13-24(23)30(32)36/h1-16,25-28,31,33-34H,17-18H2/t25-,26-,27-,28-,31+/m1/s1
InChIKeyFHONSYMHEXHTCB-QWCZOQLWSA-N
MW541.63 g/mol
LogP4.26
Rot. Bonds7

About 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione (PubChem CID 11364723) has the molecular formula C31H27NO6S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
PubChem CID11364723
Molecular FormulaC31H27NO6S
Molecular Weight541.63 g/mol
Exact Mass541.16
IUPAC Name2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@H](O)[C@@H](COCc2ccc3ccccc3c2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C31H27NO6S/c33-27-25(18-37-17-19-14-15-20-8-4-5-9-21(20)16-19)38-31(39-22-10-2-1-3-11-22)26(28(27)34)32-29(35)23-12-6-7-13-24(23)30(32)36/h1-16,25-28,31,33-34H,17-18H2/t25-,26-,27-,28-,31+/m1/s1
InChIKeyFHONSYMHEXHTCB-QWCZOQLWSA-N
XLogP4.26
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 56931523
4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 170453429
(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101452876
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
CID 11961727
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
(2R,3S,4S,5R,6S)-2-[(4-azido-3-chlorophenyl)methoxymethyl]-6-phenylsulfanyloxane-3,4,5-triol
CID 54482702
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 71623154
(4S)-4-(naphthalen-2-ylmethoxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 71170081
2-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 10973000

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione (CID 11364723) is 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@H](O)[C@@H](COCc2ccc3ccccc3c2)O[C@H]1Sc1ccccc1.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The InChIKey is FHONSYMHEXHTCB-QWCZOQLWSA-N. The full InChI is InChI=1S/C31H27NO6S/c33-27-25(18-37-17-19-14-15-20-8-4-5-9-21(20)16-19)38-31(39-22-10-2-1-3-11-22)26(28(27)34)32-29(35)23-12-6-7-13-24(23)30(32)36/h1-16,25-28,31,33-34H,17-18H2/t25-,26-,27-,28-,31+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione has a molecular weight of 541.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 11364723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).