(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C22H27NO4 — CID 58615120

IUPAC(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESOC/C=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C22H27NO4/c24-10-6-14-5-7-22(26)17-11-15-3-4-16(25)19-18(15)21(22,20(14)27-19)8-9-23(17)12-13-1-2-13/h3-4,6,13,17,20,24-26H,1-2,5,7-12H2/b14-6-/t17-,20?,21+,22-/m1/s1
InChIKeyAWIBYBBUQRJBLA-PKSYWGLVSA-N
MW369.46 g/mol
LogP1.88
Rot. Bonds3

About (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 58615120) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID58615120
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESOC/C=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C22H27NO4/c24-10-6-14-5-7-22(26)17-11-15-3-4-16(25)19-18(15)21(22,20(14)27-19)8-9-23(17)12-13-1-2-13/h3-4,6,13,17,20,24-26H,1-2,5,7-12H2/b14-6-/t17-,20?,21+,22-/m1/s1
InChIKeyAWIBYBBUQRJBLA-PKSYWGLVSA-N
XLogP1.88
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

(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)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(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,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
methyl (2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetate
CID 58615107
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride
CID 131632130
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 58615120) is (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is OC/C=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is AWIBYBBUQRJBLA-PKSYWGLVSA-N. The full InChI is InChI=1S/C22H27NO4/c24-10-6-14-5-7-22(26)17-11-15-3-4-16(25)19-18(15)21(22,20(14)27-19)8-9-23(17)12-13-1-2-13/h3-4,6,13,17,20,24-26H,1-2,5,7-12H2/b14-6-/t17-,20?,21+,22-/m1/s1.
What are the key properties of (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 369.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 58615120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).