(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C23H29NO4 — CID 22816306

IUPAC(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCC[C@H]1CC(=O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CCCO2)[C@H](C4)[C@H]13
InChIInChI=1S/C23H29NO4/c1-2-13-11-18(26)22-23-7-8-24(12-15-4-3-9-27-15)16(19(13)23)10-14-5-6-17(25)21(28-22)20(14)23/h5-6,13,15-16,19,22,25H,2-4,7-12H2,1H3/t13-,15?,16+,19-,22-,23-/m0/s1
InChIKeyPYFAWQLYUCDOAN-VAYDWVRZSA-N
MW383.49 g/mol
LogP2.82
Rot. Bonds3

About (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 22816306) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID22816306
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCC[C@H]1CC(=O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CCCO2)[C@H](C4)[C@H]13
InChIInChI=1S/C23H29NO4/c1-2-13-11-18(26)22-23-7-8-24(12-15-4-3-9-27-15)16(19(13)23)10-14-5-6-17(25)21(28-22)20(14)23/h5-6,13,15-16,19,22,25H,2-4,7-12H2,1H3/t13-,15?,16+,19-,22-,23-/m0/s1
InChIKeyPYFAWQLYUCDOAN-VAYDWVRZSA-N
XLogP2.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 57073741
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54478999
(4R,4aR,5R,7aR,12bS)-3-(cyclobutylmethyl)-5-ethyl-9-methoxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56628092
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
(1S,9S,13S)-1,13-dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44570069
(1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol
CID 163771125
ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate
CID 101265675
(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 10990244
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 68867379
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-4a-(methylamino)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70691646

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 22816306) is (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CC[C@H]1CC(=O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CCCO2)[C@H](C4)[C@H]13.
What is the InChIKey of (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is PYFAWQLYUCDOAN-VAYDWVRZSA-N. The full InChI is InChI=1S/C23H29NO4/c1-2-13-11-18(26)22-23-7-8-24(12-15-4-3-9-27-15)16(19(13)23)10-14-5-6-17(25)21(28-22)20(14)23/h5-6,13,15-16,19,22,25H,2-4,7-12H2,1H3/t13-,15?,16+,19-,22-,23-/m0/s1.
What are the key properties of (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 383.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 22816306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).