ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate

C29H37ClNO8P — CID 146669223

IUPACditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate
SMILESCN1CC[C@H](c2c(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C29H37ClNO8P/c1-28(2,3)38-40(35,39-29(4,5)6)37-24-15-21(33)26-20(32)14-23(17-10-8-9-11-19(17)30)36-27(26)25(24)18-12-13-31(7)16-22(18)34/h8-11,14-15,18,22,33-34H,12-13,16H2,1-7H3/t18-,22+/m0/s1
InChIKeyKUGVBZUBKREJPX-PGRDOPGGSA-N
MW594.04 g/mol
LogP6.72
Rot. Bonds6

About ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate

ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate (PubChem CID 146669223) has the molecular formula C29H37ClNO8P and a molecular weight of 594.04 g/mol. Its IUPAC name is ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate.

Molecular Properties

Compound Nameditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate
PubChem CID146669223
Molecular FormulaC29H37ClNO8P
Molecular Weight594.04 g/mol
Exact Mass593.19
IUPAC Nameditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate
SMILESCN1CC[C@H](c2c(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C29H37ClNO8P/c1-28(2,3)38-40(35,39-29(4,5)6)37-24-15-21(33)26-20(32)14-23(17-10-8-9-11-19(17)30)36-27(26)25(24)18-12-13-31(7)16-22(18)34/h8-11,14-15,18,22,33-34H,12-13,16H2,1-7H3/t18-,22+/m0/s1
InChIKeyKUGVBZUBKREJPX-PGRDOPGGSA-N
XLogP6.72
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.04
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate?
The IUPAC name of ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate (CID 146669223) is ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate.
What is the SMILES notation for ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate?
The canonical SMILES for ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate is CN1CC[C@H](c2c(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.
What is the InChIKey of ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate?
The InChIKey is KUGVBZUBKREJPX-PGRDOPGGSA-N. The full InChI is InChI=1S/C29H37ClNO8P/c1-28(2,3)38-40(35,39-29(4,5)6)37-24-15-21(33)26-20(32)14-23(17-10-8-9-11-19(17)30)36-27(26)25(24)18-12-13-31(7)16-22(18)34/h8-11,14-15,18,22,33-34H,12-13,16H2,1-7H3/t18-,22+/m0/s1.
What are the key properties of ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate?
ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate has a molecular weight of 594.04 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate is sourced from PubChem (CID 146669223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).