(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol

C18H17NO4 — CID 162817836

IUPAC(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
SMILESCN1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)c(O)cc1-4)OCO3
InChIInChI=1S/C18H17NO4/c1-19-3-2-9-6-15-18(23-8-22-15)17-11-7-14(21)13(20)5-10(11)4-12(19)16(9)17/h5-7,12,20-21H,2-4,8H2,1H3/t12-/m0/s1
InChIKeyCLMZZZSMLRGUJI-LBPRGKRZSA-N
MW311.34 g/mol
LogP2.58
Rot. Bonds

About (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol

(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol (PubChem CID 162817836) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol.

Molecular Properties

Compound Name(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
PubChem CID162817836
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
SMILESCN1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)c(O)cc1-4)OCO3
InChIInChI=1S/C18H17NO4/c1-19-3-2-9-6-15-18(23-8-22-15)17-11-7-14(21)13(20)5-10(11)4-12(19)16(9)17/h5-7,12,20-21H,2-4,8H2,1H3/t12-/m0/s1
InChIKeyCLMZZZSMLRGUJI-LBPRGKRZSA-N
XLogP2.58
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol with MolForge

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Related Compounds

17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
CID 9276
(12R)-17-methoxy-11,18-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163018059
1,6,10-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
CID 71076138
13-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol
CID 163004741
N-[(12R)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
CID 825023
18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 122195415
(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde
CID 15286731
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
(12S,13R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol;hydrochloride
CID 155923225
18-(cyclopropylmethoxy)-19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 56673842
19-(cyclopropylmethoxy)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 42629119
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465

Frequently Asked Questions

What is the IUPAC name of (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol?
The IUPAC name of (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol (CID 162817836) is (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol.
What is the SMILES notation for (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol?
The canonical SMILES for (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol is CN1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)c(O)cc1-4)OCO3.
What is the InChIKey of (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol?
The InChIKey is CLMZZZSMLRGUJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19-3-2-9-6-15-18(23-8-22-15)17-11-7-14(21)13(20)5-10(11)4-12(19)16(9)17/h5-7,12,20-21H,2-4,8H2,1H3/t12-/m0/s1.
What are the key properties of (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol?
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol has a molecular weight of 311.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol is sourced from PubChem (CID 162817836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).