(11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol

C16H19NO3 — CID 70660368

IUPAC(11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol
SMILESCNC1Cc2ccc(O)c3c2C2(C)C1C=C[C@H](O)[C@@H]2O3
InChIInChI=1S/C16H19NO3/c1-16-9-4-6-12(19)15(16)20-14-11(18)5-3-8(13(14)16)7-10(9)17-2/h3-6,9-10,12,15,17-19H,7H2,1-2H3/t9?,10?,12-,15-,16?/m0/s1
InChIKeyQKWSTABMYGNSIP-WHEJCZINSA-N
MW273.33 g/mol
LogP1.10
Rot. Bonds1

About (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol

(11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol (PubChem CID 70660368) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol.

Molecular Properties

Compound Name(11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol
PubChem CID70660368
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol
SMILESCNC1Cc2ccc(O)c3c2C2(C)C1C=C[C@H](O)[C@@H]2O3
InChIInChI=1S/C16H19NO3/c1-16-9-4-6-12(19)15(16)20-14-11(18)5-3-8(13(14)16)7-10(9)17-2/h3-6,9-10,12,15,17-19H,7H2,1-2H3/t9?,10?,12-,15-,16?/m0/s1
InChIKeyQKWSTABMYGNSIP-WHEJCZINSA-N
XLogP1.10
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
CID 70348776
(4S,4aS,7R,7aS,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 168801178
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CID 138656153
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;hydrochloride
CID 21124389
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(7R,12bR)-3-methyl-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 163824572
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
methyl (4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 46782151
(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 71750836

Frequently Asked Questions

What is the IUPAC name of (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol?
The IUPAC name of (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol (CID 70660368) is (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol.
What is the SMILES notation for (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol?
The canonical SMILES for (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol is CNC1Cc2ccc(O)c3c2C2(C)C1C=C[C@H](O)[C@@H]2O3.
What is the InChIKey of (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol?
The InChIKey is QKWSTABMYGNSIP-WHEJCZINSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16-9-4-6-12(19)15(16)20-14-11(18)5-3-8(13(14)16)7-10(9)17-2/h3-6,9-10,12,15,17-19H,7H2,1-2H3/t9?,10?,12-,15-,16?/m0/s1.
What are the key properties of (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol?
(11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol has a molecular weight of 273.33 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R)-13-methyl-7-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraene-2,11-diol is sourced from PubChem (CID 70660368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).