(2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol

C16H22O5 — CID 25161754

IUPAC(2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol
SMILESOCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1
InChIInChI=1S/C16H22O5/c17-9-7-12-10-13(18)15(19)16(20-12)8-3-5-11-4-1-2-6-14(11)21-16/h1-2,4,6,12-13,15,17-19H,3,5,7-10H2/t12-,13+,15-,16+/m0/s1
InChIKeyJAQDGLMKQTUFFQ-LQKXBSAESA-N
MW294.35 g/mol
LogP0.99
Rot. Bonds2

About (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol

(2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol (PubChem CID 25161754) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol
PubChem CID25161754
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol
SMILESOCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1
InChIInChI=1S/C16H22O5/c17-9-7-12-10-13(18)15(19)16(20-12)8-3-5-11-4-1-2-6-14(11)21-16/h1-2,4,6,12-13,15,17-19H,3,5,7-10H2/t12-,13+,15-,16+/m0/s1
InChIKeyJAQDGLMKQTUFFQ-LQKXBSAESA-N
XLogP0.99
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
CID 24792152
(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
CID 16746176
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 54393265
2-(chloromethyl)-3,4-dihydrochromen-2-ol
CID 10307936
2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol
CID 148700038
2,3,4,5-tetrahydro-1-benzoxepin-2-ol
CID 118271774
2-[(4R,6S)-6-benzyl-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 135083223
3,4,5,6-tetrahydro-2H-1-benzoxocin-3-ol
CID 14339272
2,2-difluoro-3,4-dihydrochromene
CID 14418574
3-(2-hydroxy-3,4-dihydrochromen-2-yl)propanoic acid
CID 67346634
2-(4-hydroxyphenyl)-3,4-dihydrochromen-2-ol
CID 174539962
6-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 79422801

Frequently Asked Questions

What is the IUPAC name of (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol?
The IUPAC name of (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol (CID 25161754) is (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol.
What is the SMILES notation for (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol?
The canonical SMILES for (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol is OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1.
What is the InChIKey of (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol?
The InChIKey is JAQDGLMKQTUFFQ-LQKXBSAESA-N. The full InChI is InChI=1S/C16H22O5/c17-9-7-12-10-13(18)15(19)16(20-12)8-3-5-11-4-1-2-6-14(11)21-16/h1-2,4,6,12-13,15,17-19H,3,5,7-10H2/t12-,13+,15-,16+/m0/s1.
What are the key properties of (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol?
(2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol has a molecular weight of 294.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'S,4'R,6'S)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-1-benzoxepine-2,2'-oxane]-3',4'-diol is sourced from PubChem (CID 25161754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).