methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate

C18H16O3 — CID 124845890

IUPACmethyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)c2cccc3c2[C@H]1c1ccccc1-3
InChIInChI=1S/C18H16O3/c1-21-18(20)14-9-15(19)13-8-4-7-12-10-5-2-3-6-11(10)17(14)16(12)13/h2-8,14-15,17,19H,9H2,1H3/t14-,15-,17+/m1/s1
InChIKeyXMJQZPYEHXULGY-INMHGKMJSA-N
MW280.32 g/mol
LogP3.03
Rot. Bonds1

About methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate

methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate (PubChem CID 124845890) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
PubChem CID124845890
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)c2cccc3c2[C@H]1c1ccccc1-3
InChIInChI=1S/C18H16O3/c1-21-18(20)14-9-15(19)13-8-4-7-12-10-5-2-3-6-11(10)17(14)16(12)13/h2-8,14-15,17,19H,9H2,1H3/t14-,15-,17+/m1/s1
InChIKeyXMJQZPYEHXULGY-INMHGKMJSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate with MolForge

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Related Compounds

(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 97033627
4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69345742
1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
CID 19738613
methyl 2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 85264672
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 15761619
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 99984661
(1R,3E,10bS)-3-hydrazinylidene-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 99984654
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 1-hydroxy-4-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 115024529
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate?
The IUPAC name of methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate (CID 124845890) is methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate?
The canonical SMILES for methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate is COC(=O)[C@@H]1C[C@@H](O)c2cccc3c2[C@H]1c1ccccc1-3.
What is the InChIKey of methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate?
The InChIKey is XMJQZPYEHXULGY-INMHGKMJSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-18(20)14-9-15(19)13-8-4-7-12-10-5-2-3-6-11(10)17(14)16(12)13/h2-8,14-15,17,19H,9H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate?
methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate is sourced from PubChem (CID 124845890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).