(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C22H29NO3 — CID 70357651

IUPAC(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCC[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C22H29NO3/c1-2-21-8-7-16(25)20-22(21)9-10-23(12-13-3-4-13)17(21)11-14-5-6-15(24)19(26-20)18(14)22/h5-6,13,16-17,20,24-25H,2-4,7-12H2,1H3/t16-,17+,20-,21-,22-/m0/s1
InChIKeyTYFNJOMXHGZNIF-OHJZQYHNSA-N
MW355.48 g/mol
LogP2.98
Rot. Bonds3

About (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 70357651) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID70357651
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCC[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C22H29NO3/c1-2-21-8-7-16(25)20-22(21)9-10-23(12-13-3-4-13)17(21)11-14-5-6-15(24)19(26-20)18(14)22/h5-6,13,16-17,20,24-25H,2-4,7-12H2,1H3/t16-,17+,20-,21-,22-/m0/s1
InChIKeyTYFNJOMXHGZNIF-OHJZQYHNSA-N
XLogP2.98
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol with MolForge

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Related Compounds

3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 59808645
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 68805480
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4R,4aS,7S,7aR,12bS)-3-[(2-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 169441168
(4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
CID 71515138
1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
CID 91301268

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 70357651) is (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CC[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is TYFNJOMXHGZNIF-OHJZQYHNSA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-21-8-7-16(25)20-22(21)9-10-23(12-13-3-4-13)17(21)11-14-5-6-15(24)19(26-20)18(14)22/h5-6,13,16-17,20,24-25H,2-4,7-12H2,1H3/t16-,17+,20-,21-,22-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 355.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 70357651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).