(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

C30H33FO7 — CID 129175851

IUPAC(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1cc(C2c3cc(-c4ccccc4)ccc3C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1F
InChIInChI=1S/C30H33FO7/c1-36-26-13-20(9-10-24(26)31)27-22-12-18(17-5-3-2-4-6-17)7-8-19(22)11-21(14-32)23(27)15-37-30-29(35)28(34)25(33)16-38-30/h2-10,12-13,21,23,25,27-30,32-35H,11,14-16H2,1H3/t21-,23-,25-,27?,28+,29-,30-/m1/s1
InChIKeyDQYCQGZAQCAUNK-KEEUPKJLSA-N
MW524.59 g/mol
LogP2.87
Rot. Bonds7

About (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 129175851) has the molecular formula C30H33FO7 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID129175851
Molecular FormulaC30H33FO7
Molecular Weight524.59 g/mol
Exact Mass524.22
IUPAC Name(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1cc(C2c3cc(-c4ccccc4)ccc3C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1F
InChIInChI=1S/C30H33FO7/c1-36-26-13-20(9-10-24(26)31)27-22-12-18(17-5-3-2-4-6-17)7-8-19(22)11-21(14-32)23(27)15-37-30-29(35)28(34)25(33)16-38-30/h2-10,12-13,21,23,25,27-30,32-35H,11,14-16H2,1H3/t21-,23-,25-,27?,28+,29-,30-/m1/s1
InChIKeyDQYCQGZAQCAUNK-KEEUPKJLSA-N
XLogP2.87
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (CID 129175851) is (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is COc1cc(C2c3cc(-c4ccccc4)ccc3C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1F.
What is the InChIKey of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is DQYCQGZAQCAUNK-KEEUPKJLSA-N. The full InChI is InChI=1S/C30H33FO7/c1-36-26-13-20(9-10-24(26)31)27-22-12-18(17-5-3-2-4-6-17)7-8-19(22)11-21(14-32)23(27)15-37-30-29(35)28(34)25(33)16-38-30/h2-10,12-13,21,23,25,27-30,32-35H,11,14-16H2,1H3/t21-,23-,25-,27?,28+,29-,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 524.59 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-fluoro-3-methoxyphenyl)-3-(hydroxymethyl)-7-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 129175851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).