[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate

C31H34O8S2 — CID 54344137

IUPAC[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccc3ccccc3c2)OS(C)(=O)=O)[C@H]([C@@H](Cc2ccc3ccccc3c2)OS(C)(=O)=O)O1
InChIInChI=1S/C31H34O8S2/c1-31(2)36-29(27(38-40(3,32)33)19-21-13-15-23-9-5-7-11-25(23)17-21)30(37-31)28(39-41(4,34)35)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18,27-30H,19-20H2,1-4H3/t27-,28-,29+,30+/m1/s1
InChIKeyUBBRVLAVOHANKJ-XAZDILKDSA-N
MW598.74 g/mol
LogP4.99
Rot. Bonds10

About [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate

[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate (PubChem CID 54344137) has the molecular formula C31H34O8S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate
PubChem CID54344137
Molecular FormulaC31H34O8S2
Molecular Weight598.74 g/mol
Exact Mass598.17
IUPAC Name[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccc3ccccc3c2)OS(C)(=O)=O)[C@H]([C@@H](Cc2ccc3ccccc3c2)OS(C)(=O)=O)O1
InChIInChI=1S/C31H34O8S2/c1-31(2)36-29(27(38-40(3,32)33)19-21-13-15-23-9-5-7-11-25(23)17-21)30(37-31)28(39-41(4,34)35)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18,27-30H,19-20H2,1-4H3/t27-,28-,29+,30+/m1/s1
InChIKeyUBBRVLAVOHANKJ-XAZDILKDSA-N
XLogP4.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate (CID 54344137) is [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate is CC1(C)O[C@@H]([C@@H](Cc2ccc3ccccc3c2)OS(C)(=O)=O)[C@H]([C@@H](Cc2ccc3ccccc3c2)OS(C)(=O)=O)O1.
What is the InChIKey of [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate?
The InChIKey is UBBRVLAVOHANKJ-XAZDILKDSA-N. The full InChI is InChI=1S/C31H34O8S2/c1-31(2)36-29(27(38-40(3,32)33)19-21-13-15-23-9-5-7-11-25(23)17-21)30(37-31)28(39-41(4,34)35)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18,27-30H,19-20H2,1-4H3/t27-,28-,29+,30+/m1/s1.
What are the key properties of [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate?
[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate has a molecular weight of 598.74 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylethyl] methanesulfonate is sourced from PubChem (CID 54344137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).