[(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate

C44H38O6Se2 — CID 154721299

IUPAC[(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate
SMILESCOc1ccc2c(c1[Se][Se]c1c(OC)ccc3c1[C@@H](OC(=O)c1ccc4ccccc4c1)CCC3)[C@@H](OC(=O)c1ccc3ccccc3c1)CCC2
InChIInChI=1S/C44H38O6Se2/c1-47-37-23-21-29-13-7-15-35(49-43(45)33-19-17-27-9-3-5-11-31(27)25-33)39(29)41(37)51-52-42-38(48-2)24-22-30-14-8-16-36(40(30)42)50-44(46)34-20-18-28-10-4-6-12-32(28)26-34/h3-6,9-12,17-26,35-36H,7-8,13-16H2,1-2H3/t35-,36-/m0/s1
InChIKeyFXIZNSPMRKGUHR-ZPGRZCPFSA-N
MW820.70 g/mol
LogP7.75
Rot. Bonds9

About [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate

[(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate (PubChem CID 154721299) has the molecular formula C44H38O6Se2 and a molecular weight of 820.70 g/mol. Its IUPAC name is [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate
PubChem CID154721299
Molecular FormulaC44H38O6Se2
Molecular Weight820.70 g/mol
Exact Mass822.10
IUPAC Name[(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate
SMILESCOc1ccc2c(c1[Se][Se]c1c(OC)ccc3c1[C@@H](OC(=O)c1ccc4ccccc4c1)CCC3)[C@@H](OC(=O)c1ccc3ccccc3c1)CCC2
InChIInChI=1S/C44H38O6Se2/c1-47-37-23-21-29-13-7-15-35(49-43(45)33-19-17-27-9-3-5-11-31(27)25-33)39(29)41(37)51-52-42-38(48-2)24-22-30-14-8-16-36(40(30)42)50-44(46)34-20-18-28-10-4-6-12-32(28)26-34/h3-6,9-12,17-26,35-36H,7-8,13-16H2,1-2H3/t35-,36-/m0/s1
InChIKeyFXIZNSPMRKGUHR-ZPGRZCPFSA-N
XLogP7.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.70
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate?
The IUPAC name of [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate (CID 154721299) is [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate is COc1ccc2c(c1[Se][Se]c1c(OC)ccc3c1[C@@H](OC(=O)c1ccc4ccccc4c1)CCC3)[C@@H](OC(=O)c1ccc3ccccc3c1)CCC2.
What is the InChIKey of [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate?
The InChIKey is FXIZNSPMRKGUHR-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H38O6Se2/c1-47-37-23-21-29-13-7-15-35(49-43(45)33-19-17-27-9-3-5-11-31(27)25-33)39(29)41(37)51-52-42-38(48-2)24-22-30-14-8-16-36(40(30)42)50-44(46)34-20-18-28-10-4-6-12-32(28)26-34/h3-6,9-12,17-26,35-36H,7-8,13-16H2,1-2H3/t35-,36-/m0/s1.
What are the key properties of [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate?
[(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate has a molecular weight of 820.70 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-methoxy-8-[[(8S)-2-methoxy-8-(naphthalene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]diselanyl]-1,2,3,4-tetrahydronaphthalen-1-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 154721299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).