(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C28H31NO3 — CID 58615138

IUPAC(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCc1ccc(C2=CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1C
InChIInChI=1S/C28H31NO3/c1-16-3-6-19(13-17(16)2)21-9-10-28(31)23-14-20-7-8-22(30)25-24(20)27(28,26(21)32-25)11-12-29(23)15-18-4-5-18/h3,6-9,13,18,23,26,30-31H,4-5,10-12,14-15H2,1-2H3/t23-,26+,27+,28-/m1/s1
InChIKeyALADMBVNNCNEMI-HBMTYJCASA-N
MW429.56 g/mol
LogP4.27
Rot. Bonds3

About (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 58615138) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID58615138
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCc1ccc(C2=CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1C
InChIInChI=1S/C28H31NO3/c1-16-3-6-19(13-17(16)2)21-9-10-28(31)23-14-20-7-8-22(30)25-24(20)27(28,26(21)32-25)11-12-29(23)15-18-4-5-18/h3,6-9,13,18,23,26,30-31H,4-5,10-12,14-15H2,1-2H3/t23-,26+,27+,28-/m1/s1
InChIKeyALADMBVNNCNEMI-HBMTYJCASA-N
XLogP4.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(4-methylsulfonylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 58615143
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 58615133
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol
CID 59044885
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;iodomethane
CID 67533950
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;iodomethane
CID 25256052

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 58615138) is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is Cc1ccc(C2=CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1C.
What is the InChIKey of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is ALADMBVNNCNEMI-HBMTYJCASA-N. The full InChI is InChI=1S/C28H31NO3/c1-16-3-6-19(13-17(16)2)21-9-10-28(31)23-14-20-7-8-22(30)25-24(20)27(28,26(21)32-25)11-12-29(23)15-18-4-5-18/h3,6-9,13,18,23,26,30-31H,4-5,10-12,14-15H2,1-2H3/t23-,26+,27+,28-/m1/s1.
What are the key properties of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 429.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-(3,4-dimethylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 58615138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).