sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate

C27H26NNaO6 — CID 139899873

IUPACsodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESO=C([O-])COc1cccc2c1CCC(O)C(COC(=O)N(c1ccccc1)c1ccccc1)C2.[Na+]
InChIInChI=1S/C27H27NO6.Na/c29-24-15-14-23-19(8-7-13-25(23)33-18-26(30)31)16-20(24)17-34-27(32)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22;/h1-13,20,24,29H,14-18H2,(H,30,31);/q;+1/p-1
InChIKeyBPSJVHNFLNWKCR-UHFFFAOYSA-M
MW483.50 g/mol
LogP0.26
Rot. Bonds7

About sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate

sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 139899873) has the molecular formula C27H26NNaO6 and a molecular weight of 483.50 g/mol. Its IUPAC name is sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Namesodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID139899873
Molecular FormulaC27H26NNaO6
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Namesodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESO=C([O-])COc1cccc2c1CCC(O)C(COC(=O)N(c1ccccc1)c1ccccc1)C2.[Na+]
InChIInChI=1S/C27H27NO6.Na/c29-24-15-14-23-19(8-7-13-25(23)33-18-26(30)31)16-20(24)17-34-27(32)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22;/h1-13,20,24,29H,14-18H2,(H,30,31);/q;+1/p-1
InChIKeyBPSJVHNFLNWKCR-UHFFFAOYSA-M
XLogP0.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (CID 139899873) is sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.
What is the SMILES notation for sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is O=C([O-])COc1cccc2c1CCC(O)C(COC(=O)N(c1ccccc1)c1ccccc1)C2.[Na+].
What is the InChIKey of sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is BPSJVHNFLNWKCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27NO6.Na/c29-24-15-14-23-19(8-7-13-25(23)33-18-26(30)31)16-20(24)17-34-27(32)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22;/h1-13,20,24,29H,14-18H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 483.50 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[6-(diphenylcarbamoyloxymethyl)-7-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 139899873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).