(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol

C17H24O5 — CID 51358857

IUPAC(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
SMILESCc1ccc2c(c1)CCCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C17H24O5/c1-11-4-5-14-12(9-11)3-2-8-21-17(14)16(20)15(19)10-13(22-17)6-7-18/h4-5,9,13,15-16,18-20H,2-3,6-8,10H2,1H3/t13-,15+,16-,17+/m1/s1
InChIKeyATDRJDPTMFMVAP-XBVQOTNRSA-N
MW308.37 g/mol
LogP1.00
Rot. Bonds2

About (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol

(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol (PubChem CID 51358857) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[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)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
PubChem CID51358857
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol
SMILESCc1ccc2c(c1)CCCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C17H24O5/c1-11-4-5-14-12(9-11)3-2-8-21-17(14)16(20)15(19)10-13(22-17)6-7-18/h4-5,9,13,15-16,18-20H,2-3,6-8,10H2,1H3/t13-,15+,16-,17+/m1/s1
InChIKeyATDRJDPTMFMVAP-XBVQOTNRSA-N
XLogP1.00
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[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)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol (CID 51358857) is (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[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)-7-methylspiro[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)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol is Cc1ccc2c(c1)CCCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol?
The InChIKey is ATDRJDPTMFMVAP-XBVQOTNRSA-N. The full InChI is InChI=1S/C17H24O5/c1-11-4-5-14-12(9-11)3-2-8-21-17(14)16(20)15(19)10-13(22-17)6-7-18/h4-5,9,13,15-16,18-20H,2-3,6-8,10H2,1H3/t13-,15+,16-,17+/m1/s1.
What are the key properties of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol?
(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol has a molecular weight of 308.37 g/mol, XLogP of 1.00, 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)-7-methylspiro[4,5-dihydro-3H-2-benzoxepine-1,2'-oxane]-3',4'-diol is sourced from PubChem (CID 51358857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).