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

C16H22O5 — CID 24792152

IUPAC(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
SMILESOCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1
InChIInChI=1S/C16H22O5/c17-8-7-12-10-14(18)15(19)16(21-12)13-6-2-1-4-11(13)5-3-9-20-16/h1-2,4,6,12,14-15,17-19H,3,5,7-10H2/t12-,14+,15-,16+/m1/s1
InChIKeyMQHWUUBTIVIIPL-BVUBDWEXSA-N
MW294.35 g/mol
LogP0.70
Rot. Bonds2

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

(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol (PubChem CID 24792152) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
PubChem CID24792152
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
SMILESOCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1
InChIInChI=1S/C16H22O5/c17-8-7-12-10-14(18)15(19)16(21-12)13-6-2-1-4-11(13)5-3-9-20-16/h1-2,4,6,12,14-15,17-19H,3,5,7-10H2/t12-,14+,15-,16+/m1/s1
InChIKeyMQHWUUBTIVIIPL-BVUBDWEXSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol?
The IUPAC name of (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) is (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol.
What is the SMILES notation for (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol?
The canonical SMILES for (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol is OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1.
What is the InChIKey of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol?
The InChIKey is MQHWUUBTIVIIPL-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H22O5/c17-8-7-12-10-14(18)15(19)16(21-12)13-6-2-1-4-11(13)5-3-9-20-16/h1-2,4,6,12,14-15,17-19H,3,5,7-10H2/t12-,14+,15-,16+/m1/s1.
What are the key properties of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol?
(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol has a molecular weight of 294.35 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol is sourced from PubChem (CID 24792152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).