(9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene

C14H18O3 — CID 159377227

IUPAC(9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene
SMILESCC[C@@H](C)[C@H]1OCCc2ccc3c(c21)OCO3
InChIInChI=1S/C14H18O3/c1-3-9(2)13-12-10(6-7-15-13)4-5-11-14(12)17-8-16-11/h4-5,9,13H,3,6-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyLBSOYYSSQSLZRU-NOZJJQNGSA-N
MW234.29 g/mol
LogP3.08
Rot. Bonds2

About (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene

(9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene (PubChem CID 159377227) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene.

Molecular Properties

Compound Name(9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene
PubChem CID159377227
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene
SMILESCC[C@@H](C)[C@H]1OCCc2ccc3c(c21)OCO3
InChIInChI=1S/C14H18O3/c1-3-9(2)13-12-10(6-7-15-13)4-5-11-14(12)17-8-16-11/h4-5,9,13H,3,6-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyLBSOYYSSQSLZRU-NOZJJQNGSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene with MolForge

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Related Compounds

tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
CID 140841204
6,7-dihydrocyclobuta[g][1,3]benzodioxol-7-ylmethanamine
CID 163412207
N,N-dipropyl-7,8-dihydro-6H-cyclopenta[g][1,3]benzodioxol-7-amine
CID 139712498
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
CID 118640946
(6S,9R)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6R,9R)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6S,9S)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6R,9S)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol
CID 161390943
8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromen-6-ylmethanamine
CID 134208029
3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117318284
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
2-methyl-N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
CID 11708851
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
1-(3,4-dihydro-1H-isochromen-1-yl)-N,2-dimethylbutan-1-amine
CID 105170411
(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569

Frequently Asked Questions

What is the IUPAC name of (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene?
The IUPAC name of (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene (CID 159377227) is (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene.
What is the SMILES notation for (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene?
The canonical SMILES for (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene is CC[C@@H](C)[C@H]1OCCc2ccc3c(c21)OCO3.
What is the InChIKey of (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene?
The InChIKey is LBSOYYSSQSLZRU-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-9(2)13-12-10(6-7-15-13)4-5-11-14(12)17-8-16-11/h4-5,9,13H,3,6-8H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene?
(9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene has a molecular weight of 234.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(2R)-butan-2-yl]-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromene is sourced from PubChem (CID 159377227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).