[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

C23H29NO5 — CID 10172973

IUPAC[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIInChI=1S/C23H29NO5/c1-13(25)28-17-7-8-23(27)18-11-15-5-6-16(26)20-19(15)22(23,21(17)29-20)9-10-24(18)12-14-3-2-4-14/h5-6,14,17-18,21,26-27H,2-4,7-12H2,1H3/t17-,18+,21-,22-,23+/m0/s1
InChIKeyFBQURAMHUXLNDS-HYEPPUOFSA-N
MW399.49 g/mol
LogP2.28
Rot. Bonds3

About [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 10172973) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID10172973
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIInChI=1S/C23H29NO5/c1-13(25)28-17-7-8-23(27)18-11-15-5-6-16(26)20-19(15)22(23,21(17)29-20)9-10-24(18)12-14-3-2-4-14/h5-6,14,17-18,21,26-27H,2-4,7-12H2,1H3/t17-,18+,21-,22-,23+/m0/s1
InChIKeyFBQURAMHUXLNDS-HYEPPUOFSA-N
XLogP2.28
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Related Compounds

(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 59200819
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 121326681
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-pyrrolidine-2-carboxylate
CID 118722709
(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
(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,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] carbonate
CID 59384211
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid
CID 70568550
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 10172973) is [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5.
What is the InChIKey of [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is FBQURAMHUXLNDS-HYEPPUOFSA-N. The full InChI is InChI=1S/C23H29NO5/c1-13(25)28-17-7-8-23(27)18-11-15-5-6-16(26)20-19(15)22(23,21(17)29-20)9-10-24(18)12-14-3-2-4-14/h5-6,14,17-18,21,26-27H,2-4,7-12H2,1H3/t17-,18+,21-,22-,23+/m0/s1.
What are the key properties of [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 399.49 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 10172973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).