benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate

C25H23NO6 — CID 101171929

IUPACbenzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
SMILESO=C1C[C@H]2c3cc4c(cc3CCN3C(=O)CC[C@]23C1C(=O)OCc1ccccc1)OCO4
InChIInChI=1S/C25H23NO6/c27-19-12-18-17-11-21-20(31-14-32-21)10-16(17)7-9-26-22(28)6-8-25(18,26)23(19)24(29)30-13-15-4-2-1-3-5-15/h1-5,10-11,18,23H,6-9,12-14H2/t18-,23?,25+/m0/s1
InChIKeyJAYIVLSJKGXZAG-IWAALSLCSA-N
MW433.46 g/mol
LogP2.75
Rot. Bonds3

About benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate

benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate (PubChem CID 101171929) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
PubChem CID101171929
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Namebenzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
SMILESO=C1C[C@H]2c3cc4c(cc3CCN3C(=O)CC[C@]23C1C(=O)OCc1ccccc1)OCO4
InChIInChI=1S/C25H23NO6/c27-19-12-18-17-11-21-20(31-14-32-21)10-16(17)7-9-26-22(28)6-8-25(18,26)23(19)24(29)30-13-15-4-2-1-3-5-15/h1-5,10-11,18,23H,6-9,12-14H2/t18-,23?,25+/m0/s1
InChIKeyJAYIVLSJKGXZAG-IWAALSLCSA-N
XLogP2.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate with MolForge

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Related Compounds

benzyl (2R,5R,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171933
benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 1238868
(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
CID 11209315
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
O-benzyl 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carbothioate
CID 22166802
benzyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2879876
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 71436087
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 134150128
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967247

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate?
The IUPAC name of benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate (CID 101171929) is benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate.
What is the SMILES notation for benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate?
The canonical SMILES for benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate is O=C1C[C@H]2c3cc4c(cc3CCN3C(=O)CC[C@]23C1C(=O)OCc1ccccc1)OCO4.
What is the InChIKey of benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate?
The InChIKey is JAYIVLSJKGXZAG-IWAALSLCSA-N. The full InChI is InChI=1S/C25H23NO6/c27-19-12-18-17-11-21-20(31-14-32-21)10-16(17)7-9-26-22(28)6-8-25(18,26)23(19)24(29)30-13-15-4-2-1-3-5-15/h1-5,10-11,18,23H,6-9,12-14H2/t18-,23?,25+/m0/s1.
What are the key properties of benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate?
benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate is sourced from PubChem (CID 101171929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).