(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene

C14H19BrO2 — CID 129391946

IUPAC(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene
SMILESCC(C)Oc1ccc2c(c1)[C@H](Br)COC2(C)C
InChIInChI=1S/C14H19BrO2/c1-9(2)17-10-5-6-12-11(7-10)13(15)8-16-14(12,3)4/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1
InChIKeyQSENDPCBJFRHGO-CYBMUJFWSA-N
MW299.21 g/mol
LogP4.18
Rot. Bonds2

About (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene

(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene (PubChem CID 129391946) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene.

Molecular Properties

Compound Name(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene
PubChem CID129391946
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene
SMILESCC(C)Oc1ccc2c(c1)[C@H](Br)COC2(C)C
InChIInChI=1S/C14H19BrO2/c1-9(2)17-10-5-6-12-11(7-10)13(15)8-16-14(12,3)4/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1
InChIKeyQSENDPCBJFRHGO-CYBMUJFWSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide
CID 142873979
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68538494
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644447
[(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 68536301
(3S)-5-propan-2-yloxy-2,3-dihydro-1-benzofuran-3-amine
CID 131146644
4-methyl-1-propan-2-yl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 64687395
2,2,4-trimethyl-7-propan-2-yloxy-3,4-dihydro-1H-quinoline
CID 71367324
2,2-dimethyl-N-(2-methyl-4-propan-2-yloxyphenyl)-1,3-dioxan-5-amine
CID 106658628
1-tert-butyl-4-methyl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 64687801
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
6-propan-2-yloxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096962
5,5'-di(propan-2-yloxy)-2,2'-spirobi[1,3-dihydroindene]
CID 20685087

Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene?
The IUPAC name of (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene (CID 129391946) is (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene.
What is the SMILES notation for (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene?
The canonical SMILES for (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene is CC(C)Oc1ccc2c(c1)[C@H](Br)COC2(C)C.
What is the InChIKey of (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene?
The InChIKey is QSENDPCBJFRHGO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-9(2)17-10-5-6-12-11(7-10)13(15)8-16-14(12,3)4/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1.
What are the key properties of (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene?
(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene has a molecular weight of 299.21 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene is sourced from PubChem (CID 129391946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).