(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

C27H29NO5S — CID 58615143

IUPAC(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
SMILESCS(=O)(=O)c1ccc(C2=CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C27H29NO5S/c1-34(31,32)19-7-4-17(5-8-19)20-10-11-27(30)22-14-18-6-9-21(29)24-23(18)26(27,25(20)33-24)12-13-28(22)15-16-2-3-16/h4-10,16,22,25,29-30H,2-3,11-15H2,1H3/t22-,25+,26+,27-/m1/s1
InChIKeyCUHNPZPERPYRDQ-LHIMOPHOSA-N
MW479.60 g/mol
LogP3.05
Rot. Bonds4

About (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

(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 (PubChem CID 58615143) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58615143
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name(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
SMILESCS(=O)(=O)c1ccc(C2=CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C27H29NO5S/c1-34(31,32)19-7-4-17(5-8-19)20-10-11-27(30)22-14-18-6-9-21(29)24-23(18)26(27,25(20)33-24)12-13-28(22)15-16-2-3-16/h4-10,16,22,25,29-30H,2-3,11-15H2,1H3/t22-,25+,26+,27-/m1/s1
InChIKeyCUHNPZPERPYRDQ-LHIMOPHOSA-N
XLogP3.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;sulfuric acid
CID 175081550
(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)-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
(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
(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;methane
CID 112756119
(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,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181
(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
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111476

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)c1ccc(C2=CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.
What is the InChIKey of (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?
The InChIKey is CUHNPZPERPYRDQ-LHIMOPHOSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-34(31,32)19-7-4-17(5-8-19)20-10-11-27(30)22-14-18-6-9-21(29)24-23(18)26(27,25(20)33-24)12-13-28(22)15-16-2-3-16/h4-10,16,22,25,29-30H,2-3,11-15H2,1H3/t22-,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.60 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58615143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).