(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

C21H27NO5 — CID 169441168

IUPAC(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
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2O)CC[C@]314
InChIInChI=1S/C21H27NO5/c23-13-3-2-12(13)10-22-8-7-20-17-11-1-4-14(24)18(17)27-19(20)15(25)5-6-21(20,26)16(22)9-11/h1,4,12-13,15-16,19,23-26H,2-3,5-10H2/t12?,13?,15-,16+,19-,20-,21+/m0/s1
InChIKeyHCMKAZUAZQIDLE-UEZWLSALSA-N
MW373.45 g/mol
LogP0.68
Rot. Bonds2

About (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

(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 (PubChem CID 169441168) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169441168
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(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
SMILESOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2O)CC[C@]314
InChIInChI=1S/C21H27NO5/c23-13-3-2-12(13)10-22-8-7-20-17-11-1-4-14(24)18(17)27-19(20)15(25)5-6-21(20,26)16(22)9-11/h1,4,12-13,15-16,19,23-26H,2-3,5-10H2/t12?,13?,15-,16+,19-,20-,21+/m0/s1
InChIKeyHCMKAZUAZQIDLE-UEZWLSALSA-N
XLogP0.68
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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
(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,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
(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
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2O)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is HCMKAZUAZQIDLE-UEZWLSALSA-N. The full InChI is InChI=1S/C21H27NO5/c23-13-3-2-12(13)10-22-8-7-20-17-11-1-4-14(24)18(17)27-19(20)15(25)5-6-21(20,26)16(22)9-11/h1,4,12-13,15-16,19,23-26H,2-3,5-10H2/t12?,13?,15-,16+,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.45 g/mol, XLogP of 0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169441168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).