2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol

C19H28O5 — CID 20522788

IUPAC2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol
SMILESCOc1cc2c(cc1OC)C(COCCO)OCC1(CCCC1)C2
InChIInChI=1S/C19H28O5/c1-21-16-9-14-11-19(5-3-4-6-19)13-24-18(12-23-8-7-20)15(14)10-17(16)22-2/h9-10,18,20H,3-8,11-13H2,1-2H3
InChIKeyJVFLYLACTLRDAL-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.89
Rot. Bonds6

About 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol

2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol (PubChem CID 20522788) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol.

Molecular Properties

Compound Name2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol
PubChem CID20522788
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol
SMILESCOc1cc2c(cc1OC)C(COCCO)OCC1(CCCC1)C2
InChIInChI=1S/C19H28O5/c1-21-16-9-14-11-19(5-3-4-6-19)13-24-18(12-23-8-7-20)15(14)10-17(16)22-2/h9-10,18,20H,3-8,11-13H2,1-2H3
InChIKeyJVFLYLACTLRDAL-UHFFFAOYSA-N
XLogP2.89
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol with MolForge

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Related Compounds

Piperonyl Butoxide
CID 5794
Methoxyhydroxyphenylglycol
CID 10805
(+)-Lariciresinol
CID 332427
(-)-Lariciresinol
CID 23815394
4-tert-Butylbenzo-15-crown-5
CID 601053
(+)-Neoolivil
CID 9976812
1'-Hydroxymethyleugenol
CID 198104
Malabaricano
CID 13870570
Nectandrin B
CID 156517
Veraguensin
CID 443026
Taxiresinol
CID 10088963
(1R,2R)-1,2-Bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 12468616

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol?
The IUPAC name of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol (CID 20522788) is 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol.
What is the SMILES notation for 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol?
The canonical SMILES for 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol is COc1cc2c(cc1OC)C(COCCO)OCC1(CCCC1)C2.
What is the InChIKey of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol?
The InChIKey is JVFLYLACTLRDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-21-16-9-14-11-19(5-3-4-6-19)13-24-18(12-23-8-7-20)15(14)10-17(16)22-2/h9-10,18,20H,3-8,11-13H2,1-2H3.
What are the key properties of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol?
2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol has a molecular weight of 336.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol is sourced from PubChem (CID 20522788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).