dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate

C40H34O7P2 — CID 101411801

IUPACdimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(c(P(=O)(c3ccccc3)c3ccccc3)c3occc3c2P(=O)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C40H34O7P2/c1-45-39(41)34-25-32-33(26-35(34)40(42)46-2)38(49(44,29-19-11-5-12-20-29)30-21-13-6-14-22-30)36-31(23-24-47-36)37(32)48(43,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-24,34-35H,25-26H2,1-2H3/t34-,35-/m1/s1
InChIKeyRBTSUPRNKKICKN-VSJLXWSYSA-N
MW688.65 g/mol
LogP5.39
Rot. Bonds8

About dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate

dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate (PubChem CID 101411801) has the molecular formula C40H34O7P2 and a molecular weight of 688.65 g/mol. Its IUPAC name is dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate
PubChem CID101411801
Molecular FormulaC40H34O7P2
Molecular Weight688.65 g/mol
Exact Mass688.18
IUPAC Namedimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(c(P(=O)(c3ccccc3)c3ccccc3)c3occc3c2P(=O)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C40H34O7P2/c1-45-39(41)34-25-32-33(26-35(34)40(42)46-2)38(49(44,29-19-11-5-12-20-29)30-21-13-6-14-22-30)36-31(23-24-47-36)37(32)48(43,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-24,34-35H,25-26H2,1-2H3/t34-,35-/m1/s1
InChIKeyRBTSUPRNKKICKN-VSJLXWSYSA-N
XLogP5.39
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate?
The IUPAC name of dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate (CID 101411801) is dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate?
The canonical SMILES for dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate is COC(=O)[C@@H]1Cc2c(c(P(=O)(c3ccccc3)c3ccccc3)c3occc3c2P(=O)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate?
The InChIKey is RBTSUPRNKKICKN-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H34O7P2/c1-45-39(41)34-25-32-33(26-35(34)40(42)46-2)38(49(44,29-19-11-5-12-20-29)30-21-13-6-14-22-30)36-31(23-24-47-36)37(32)48(43,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-24,34-35H,25-26H2,1-2H3/t34-,35-/m1/s1.
What are the key properties of dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate?
dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate has a molecular weight of 688.65 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6R,7R)-4,9-bis(diphenylphosphoryl)-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-6,7-dicarboxylate is sourced from PubChem (CID 101411801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).