(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

C23H31NO4 — CID 59808645

IUPAC(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
SMILESCCCO[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C23H31NO4/c1-2-11-27-23-8-7-17(26)21-22(23)9-10-24(13-14-3-4-14)18(23)12-15-5-6-16(25)20(28-21)19(15)22/h5-6,14,17-18,21,25-26H,2-4,7-13H2,1H3/t17-,18+,21-,22-,23+/m0/s1
InChIKeyULRYOKGAFXSSMO-HYEPPUOFSA-N
MW385.50 g/mol
LogP2.75
Rot. Bonds5

About (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

(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 (PubChem CID 59808645) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59808645
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(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
SMILESCCCO[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C23H31NO4/c1-2-11-27-23-8-7-17(26)21-22(23)9-10-24(13-14-3-4-14)18(23)12-15-5-6-16(25)20(28-21)19(15)22/h5-6,14,17-18,21,25-26H,2-4,7-13H2,1H3/t17-,18+,21-,22-,23+/m0/s1
InChIKeyULRYOKGAFXSSMO-HYEPPUOFSA-N
XLogP2.75
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10069397
(4R,4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68536042
(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)-3-(cyclopropylmethyl)-3-oxido-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 25172099
(2S)-2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
CID 69122278
(2R)-2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 69122235

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCO[C@@]12CC[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (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?
The InChIKey is ULRYOKGAFXSSMO-HYEPPUOFSA-N. The full InChI is InChI=1S/C23H31NO4/c1-2-11-27-23-8-7-17(26)21-22(23)9-10-24(13-14-3-4-14)18(23)12-15-5-6-16(25)20(28-21)19(15)22/h5-6,14,17-18,21,25-26H,2-4,7-13H2,1H3/t17-,18+,21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59808645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).