(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol

C18H25BrO2 — CID 104949601

IUPAC(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
SMILESCC(C)C1CCCC2(CC1)C[C@H](O)c1ccc(Br)cc1O2
InChIInChI=1S/C18H25BrO2/c1-12(2)13-4-3-8-18(9-7-13)11-16(20)15-6-5-14(19)10-17(15)21-18/h5-6,10,12-13,16,20H,3-4,7-9,11H2,1-2H3/t13?,16-,18?/m0/s1
InChIKeyJCVSZBXSZYAGAL-MNQCNDSGSA-N
MW353.30 g/mol
LogP5.24
Rot. Bonds1

About (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol

(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol (PubChem CID 104949601) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
PubChem CID104949601
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
SMILESCC(C)C1CCCC2(CC1)C[C@H](O)c1ccc(Br)cc1O2
InChIInChI=1S/C18H25BrO2/c1-12(2)13-4-3-8-18(9-7-13)11-16(20)15-6-5-14(19)10-17(15)21-18/h5-6,10,12-13,16,20H,3-4,7-9,11H2,1-2H3/t13?,16-,18?/m0/s1
InChIKeyJCVSZBXSZYAGAL-MNQCNDSGSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol with MolForge

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Related Compounds

6-bromo-3'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 107450779
(4R)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945573
(4S)-7-bromo-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949647
7-bromo-3'-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 114714735
(4R)-7-fluoro-3'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 107450797
(4R)-7-bromo-2'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-oxane]-4-ol
CID 104949352
(4S)-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104949913
7-bromo-4'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714791
(4S)-3'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 107450789
6-bromo-4'-ethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 114715617
7-bromo-1'-methylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 114714662
(4R)-7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949332

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol?
The IUPAC name of (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol (CID 104949601) is (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol.
What is the SMILES notation for (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol?
The canonical SMILES for (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol is CC(C)C1CCCC2(CC1)C[C@H](O)c1ccc(Br)cc1O2.
What is the InChIKey of (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol?
The InChIKey is JCVSZBXSZYAGAL-MNQCNDSGSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-12(2)13-4-3-8-18(9-7-13)11-16(20)15-6-5-14(19)10-17(15)21-18/h5-6,10,12-13,16,20H,3-4,7-9,11H2,1-2H3/t13?,16-,18?/m0/s1.
What are the key properties of (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol?
(4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol has a molecular weight of 353.30 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol is sourced from PubChem (CID 104949601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).