(2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

C27H21IO3S — CID 11330320

IUPAC(2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESOc1ccc2c(c1)S[C@H](c1cccc(OCc3ccccc3)c1)[C@H](c1ccc(I)cc1)O2
InChIInChI=1S/C27H21IO3S/c28-21-11-9-19(10-12-21)26-27(32-25-16-22(29)13-14-24(25)31-26)20-7-4-8-23(15-20)30-17-18-5-2-1-3-6-18/h1-16,26-27,29H,17H2/t26-,27+/m0/s1
InChIKeyORIXLHPKUOSKMH-RRPNLBNLSA-N
MW552.43 g/mol
LogP7.54
Rot. Bonds5

About (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 11330320) has the molecular formula C27H21IO3S and a molecular weight of 552.43 g/mol. Its IUPAC name is (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name(2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID11330320
Molecular FormulaC27H21IO3S
Molecular Weight552.43 g/mol
Exact Mass552.03
IUPAC Name(2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESOc1ccc2c(c1)S[C@H](c1cccc(OCc3ccccc3)c1)[C@H](c1ccc(I)cc1)O2
InChIInChI=1S/C27H21IO3S/c28-21-11-9-19(10-12-21)26-27(32-25-16-22(29)13-14-24(25)31-26)20-7-4-8-23(15-20)30-17-18-5-2-1-3-6-18/h1-16,26-27,29H,17H2/t26-,27+/m0/s1
InChIKeyORIXLHPKUOSKMH-RRPNLBNLSA-N
XLogP7.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10116530
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10139666
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10183234
(2S,3R)-2-[4-[2-[(2R,3R)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10152507
(2S,3R)-2-[4-[2-[(2S,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10162678
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol
CID 11271176
3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3350776
(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol);(2S,3R)-2-[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol)
CID 158715289
(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7773518
4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenol
CID 18355593
(2S)-2-(3-phenylmethoxyphenyl)piperazine;hydrochloride
CID 171193942

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 11330320) is (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is Oc1ccc2c(c1)S[C@H](c1cccc(OCc3ccccc3)c1)[C@H](c1ccc(I)cc1)O2.
What is the InChIKey of (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is ORIXLHPKUOSKMH-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H21IO3S/c28-21-11-9-19(10-12-21)26-27(32-25-16-22(29)13-14-24(25)31-26)20-7-4-8-23(15-20)30-17-18-5-2-1-3-6-18/h1-16,26-27,29H,17H2/t26-,27+/m0/s1.
What are the key properties of (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
(2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 552.43 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-iodophenyl)-3-(3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 11330320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).