6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol

C14H17BrO3 — CID 114715532

IUPAC6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol
SMILESOC1CC2(CCCOCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H17BrO3/c15-10-2-3-13-11(8-10)12(16)9-14(18-13)4-1-6-17-7-5-14/h2-3,8,12,16H,1,4-7,9H2
InChIKeyQVXVUHPRNCNPEE-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.20
Rot. Bonds

About 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol

6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol (PubChem CID 114715532) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol.

Molecular Properties

Compound Name6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol
PubChem CID114715532
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol
SMILESOC1CC2(CCCOCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H17BrO3/c15-10-2-3-13-11(8-10)12(16)9-14(18-13)4-1-6-17-7-5-14/h2-3,8,12,16H,1,4-7,9H2
InChIKeyQVXVUHPRNCNPEE-UHFFFAOYSA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-4'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715652
6-bromo-4'-ethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 114715617
(4S)-6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104951256
(4R)-6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104951482
(4S)-6-bromo-4'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104951278
(4R)-6-bromo-3'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104951521
6-bromo-2',2'-dimethylspiro[3,4-dihydrochromene-2,4'-oxane]-4-ol
CID 114715593
6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715550
(4R)-7-fluorospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol
CID 104951617
6-bromo-3'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 107450779
(4R)-6-bromo-3'-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 104951385
6-fluorospiro[3,4-dihydrochromene-2,3'-oxolane]-4-ol
CID 114714192

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol?
The IUPAC name of 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol (CID 114715532) is 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol.
What is the SMILES notation for 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol?
The canonical SMILES for 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol is OC1CC2(CCCOCC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol?
The InChIKey is QVXVUHPRNCNPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-10-2-3-13-11(8-10)12(16)9-14(18-13)4-1-6-17-7-5-14/h2-3,8,12,16H,1,4-7,9H2.
What are the key properties of 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol?
6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol has a molecular weight of 313.19 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol is sourced from PubChem (CID 114715532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).