4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate

C20H20O4S — CID 159838326

IUPAC4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
SMILESCOC(=O)[C@H](CS)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H20O4S/c1-23-20(22)13(12-25)10-19(21)24-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18,25H,10-12H2,1H3/t13-/m0/s1
InChIKeyNOJDAAHINIOOSK-ZDUSSCGKSA-N
MW356.44 g/mol
LogP3.45
Rot. Bonds6

About 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate

4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate (PubChem CID 159838326) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate.

Molecular Properties

Compound Name4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
PubChem CID159838326
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
SMILESCOC(=O)[C@H](CS)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H20O4S/c1-23-20(22)13(12-25)10-19(21)24-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18,25H,10-12H2,1H3/t13-/m0/s1
InChIKeyNOJDAAHINIOOSK-ZDUSSCGKSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate with MolForge

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Related Compounds

4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129

Frequently Asked Questions

What is the IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate?
The IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate (CID 159838326) is 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate.
What is the SMILES notation for 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate?
The canonical SMILES for 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate is COC(=O)[C@H](CS)CC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate?
The InChIKey is NOJDAAHINIOOSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20O4S/c1-23-20(22)13(12-25)10-19(21)24-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18,25H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate?
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate has a molecular weight of 356.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate is sourced from PubChem (CID 159838326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).