(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one

C20H19NO5 — CID 10450713

IUPAC(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one
SMILESCc1cc2c(o1)C(=O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)C(C4)[C@]23O
InChIInChI=1S/C20H19NO5/c1-9-7-11-16(25-9)15(23)18-19-5-6-21(2)13(20(11,19)24)8-10-3-4-12(22)17(26-18)14(10)19/h3-4,7,13,18,22,24H,5-6,8H2,1-2H3/t13?,18-,19-,20+/m0/s1
InChIKeyFOHAYZOHIKATGL-GQXZWLEESA-N
MW353.37 g/mol
LogP1.64
Rot. Bonds

About (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one

(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one (PubChem CID 10450713) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one.

Molecular Properties

Compound Name(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one
PubChem CID10450713
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one
SMILESCc1cc2c(o1)C(=O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)C(C4)[C@]23O
InChIInChI=1S/C20H19NO5/c1-9-7-11-16(25-9)15(23)18-19-5-6-21(2)13(20(11,19)24)8-10-3-4-12(22)17(26-18)14(10)19/h3-4,7,13,18,22,24H,5-6,8H2,1-2H3/t13?,18-,19-,20+/m0/s1
InChIKeyFOHAYZOHIKATGL-GQXZWLEESA-N
XLogP1.64
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one with MolForge

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Related Compounds

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CID 58782592
(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 153285877
(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
CID 58782587
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(2-methylpropan-2-yl)oxy]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 129012978
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one?
The IUPAC name of (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one (CID 10450713) is (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one.
What is the SMILES notation for (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one?
The canonical SMILES for (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one is Cc1cc2c(o1)C(=O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)C(C4)[C@]23O.
What is the InChIKey of (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one?
The InChIKey is FOHAYZOHIKATGL-GQXZWLEESA-N. The full InChI is InChI=1S/C20H19NO5/c1-9-7-11-16(25-9)15(23)18-19-5-6-21(2)13(20(11,19)24)8-10-3-4-12(22)17(26-18)14(10)19/h3-4,7,13,18,22,24H,5-6,8H2,1-2H3/t13?,18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one?
(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one has a molecular weight of 353.37 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one is sourced from PubChem (CID 10450713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).