(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one

C20H22NO6P — CID 53360761

IUPAC(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
SMILESCCOP(=O)(OCC)[C@H]1C(=O)N2c3ccccc3Oc3cc(OC)ccc3[C@H]12
InChIInChI=1S/C20H22NO6P/c1-4-25-28(23,26-5-2)19-18-14-11-10-13(24-3)12-17(14)27-16-9-7-6-8-15(16)21(18)20(19)22/h6-12,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1
InChIKeyQBIUQYAGAQIRJQ-RTBURBONSA-N
MW403.37 g/mol
LogP4.52
Rot. Bonds6

About (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one

(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one (PubChem CID 53360761) has the molecular formula C20H22NO6P and a molecular weight of 403.37 g/mol. Its IUPAC name is (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one.

Molecular Properties

Compound Name(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
PubChem CID53360761
Molecular FormulaC20H22NO6P
Molecular Weight403.37 g/mol
Exact Mass403.12
IUPAC Name(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
SMILESCCOP(=O)(OCC)[C@H]1C(=O)N2c3ccccc3Oc3cc(OC)ccc3[C@H]12
InChIInChI=1S/C20H22NO6P/c1-4-25-28(23,26-5-2)19-18-14-11-10-13(24-3)12-17(14)27-16-9-7-6-8-15(16)21(18)20(19)22/h6-12,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1
InChIKeyQBIUQYAGAQIRJQ-RTBURBONSA-N
XLogP4.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one with MolForge

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Related Compounds

(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
CID 53360760
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767
(3S,5R)-3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-2-methyl-1,2-oxazolidine
CID 72946420
4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one
CID 70690566
1-ethyl-3-(3-methoxyphenyl)-3H-indol-2-one
CID 141342791
3-(2,4-dimethoxyphenyl)-5-methyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23736567
3,6-dimethoxy-9-propan-2-yl-9H-xanthene
CID 71740305
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
3-ethoxy-9H-xanthen-9-amine
CID 20793754
9-hexyl-3,6-dimethoxy-9H-xanthene
CID 71740306
(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 13456103
3-diethoxyphosphoryl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 87324494

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The IUPAC name of (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one (CID 53360761) is (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one.
What is the SMILES notation for (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The canonical SMILES for (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one is CCOP(=O)(OCC)[C@H]1C(=O)N2c3ccccc3Oc3cc(OC)ccc3[C@H]12.
What is the InChIKey of (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The InChIKey is QBIUQYAGAQIRJQ-RTBURBONSA-N. The full InChI is InChI=1S/C20H22NO6P/c1-4-25-28(23,26-5-2)19-18-14-11-10-13(24-3)12-17(14)27-16-9-7-6-8-15(16)21(18)20(19)22/h6-12,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one has a molecular weight of 403.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one is sourced from PubChem (CID 53360761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).