methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate

C17H23O6P — CID 25137488

IUPACmethyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
SMILESCOC(=O)C1=C(C)O[P@@](=O)(OC)CC[C@H]1COCc1ccccc1
InChIInChI=1S/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24-/m0/s1
InChIKeyDACCJWKHNMNUQB-OWJWWREXSA-N
MW354.34 g/mol
LogP3.53
Rot. Bonds6

About methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate

methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate (PubChem CID 25137488) has the molecular formula C17H23O6P and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
PubChem CID25137488
Molecular FormulaC17H23O6P
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Namemethyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate
SMILESCOC(=O)C1=C(C)O[P@@](=O)(OC)CC[C@H]1COCc1ccccc1
InChIInChI=1S/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24-/m0/s1
InChIKeyDACCJWKHNMNUQB-OWJWWREXSA-N
XLogP3.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
The IUPAC name of methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate (CID 25137488) is methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
The canonical SMILES for methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate is COC(=O)C1=C(C)O[P@@](=O)(OC)CC[C@H]1COCc1ccccc1.
What is the InChIKey of methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
The InChIKey is DACCJWKHNMNUQB-OWJWWREXSA-N. The full InChI is InChI=1S/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24-/m0/s1.
What are the key properties of methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate?
methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-methoxy-7-methyl-2-oxo-5-(phenylmethoxymethyl)-4,5-dihydro-3H-1,2λ5-oxaphosphepine-6-carboxylate is sourced from PubChem (CID 25137488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).