(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

C19H18NO6- — CID 11874525

IUPAC(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@]3(O4)[C@H]12
InChIInChI=1S/C19H19NO6/c1-8-14(11-4-3-7-25-11)20-16(9(2)15(8)21)19-6-5-10(26-19)12(18(23)24)13(19)17(20)22/h3-10,12-14,16H,1-2H3,(H,23,24)/p-1/t8-,9-,10-,12+,13-,14+,16+,19+/m1/s1
InChIKeyLXIQMFKOABADKQ-WWKFEUJKSA-M
MW356.35 g/mol
LogP0.08
Rot. Bonds2

About (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (PubChem CID 11874525) has the molecular formula C19H18NO6- and a molecular weight of 356.35 g/mol. Its IUPAC name is (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
PubChem CID11874525
Molecular FormulaC19H18NO6-
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@]3(O4)[C@H]12
InChIInChI=1S/C19H19NO6/c1-8-14(11-4-3-7-25-11)20-16(9(2)15(8)21)19-6-5-10(26-19)12(18(23)24)13(19)17(20)22/h3-10,12-14,16H,1-2H3,(H,23,24)/p-1/t8-,9-,10-,12+,13-,14+,16+,19+/m1/s1
InChIKeyLXIQMFKOABADKQ-WWKFEUJKSA-M
XLogP0.08
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,3S,5S,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874567
(1S,2R,3R,6R,9R,10R,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 99722129
(1S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 154808361
(1S,2R,3R,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98861408
(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 100886493
(1S,9R,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 110210941
(1S,2S,3S,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98139603
(1S,9R,10S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 176521272
ethyl 4-[(1R,2R,3S,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carbonyl]piperazine-1-carboxylate
CID 124836287
(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 51446374
(1S,2R,3R,6R,9R,10R,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 92504142
(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 99980834

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The IUPAC name of (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (CID 11874525) is (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.
What is the SMILES notation for (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The canonical SMILES for (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@]3(O4)[C@H]12.
What is the InChIKey of (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The InChIKey is LXIQMFKOABADKQ-WWKFEUJKSA-M. The full InChI is InChI=1S/C19H19NO6/c1-8-14(11-4-3-7-25-11)20-16(9(2)15(8)21)19-6-5-10(26-19)12(18(23)24)13(19)17(20)22/h3-10,12-14,16H,1-2H3,(H,23,24)/p-1/t8-,9-,10-,12+,13-,14+,16+,19+/m1/s1.
What are the key properties of (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate has a molecular weight of 356.35 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is sourced from PubChem (CID 11874525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).