(4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol

C13H17NO3 — CID 129382753

IUPAC(4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol
SMILESCOc1ccc2c3c1[C@@](O)(CN)CC[C@@H]3CO2
InChIInChI=1S/C13H17NO3/c1-16-10-3-2-9-11-8(6-17-9)4-5-13(15,7-14)12(10)11/h2-3,8,15H,4-7,14H2,1H3/t8-,13+/m1/s1
InChIKeyAMCNPZIROMXQMR-OQPBUACISA-N
MW235.28 g/mol
LogP1.11
Rot. Bonds2

About (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol

(4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol (PubChem CID 129382753) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol.

Molecular Properties

Compound Name(4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol
PubChem CID129382753
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol
SMILESCOc1ccc2c3c1[C@@](O)(CN)CC[C@@H]3CO2
InChIInChI=1S/C13H17NO3/c1-16-10-3-2-9-11-8(6-17-9)4-5-13(15,7-14)12(10)11/h2-3,8,15H,4-7,14H2,1H3/t8-,13+/m1/s1
InChIKeyAMCNPZIROMXQMR-OQPBUACISA-N
XLogP1.11
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol with MolForge

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Related Compounds

(9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),6,8,10-tetraen-7-yl)methanamine
CID 10910979
(3R)-3-amino-5-methoxy-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 130707445
1-(aminomethyl)-4-methoxy-3-methyl-2,3-dihydroinden-1-ol
CID 82077494
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
(4S)-4-amino-6-methoxy-3,4-dihydro-2H-chromen-5-ol
CID 130642446
4-methoxy-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119057116
(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 59185838
(1S)-1-(aminomethyl)-5,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-ol
CID 93182143
2-[(3R)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129462509
(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
CID 10709004
(3R)-3-amino-4-methoxy-2,3-dihydro-1-benzofuran-5-ol
CID 130665432
[1-(aminomethyl)cyclobutyl]-(2,3,4-trimethoxyphenyl)methanol
CID 79138330

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol?
The IUPAC name of (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol (CID 129382753) is (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol.
What is the SMILES notation for (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol?
The canonical SMILES for (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol is COc1ccc2c3c1[C@@](O)(CN)CC[C@@H]3CO2.
What is the InChIKey of (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol?
The InChIKey is AMCNPZIROMXQMR-OQPBUACISA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-10-3-2-9-11-8(6-17-9)4-5-13(15,7-14)12(10)11/h2-3,8,15H,4-7,14H2,1H3/t8-,13+/m1/s1.
What are the key properties of (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol?
(4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol has a molecular weight of 235.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-(aminomethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-ol is sourced from PubChem (CID 129382753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).