(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C25H33NO6 — CID 70304162

IUPAC(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOCOc1ccc2c3c1OC1C(OC[C@@H]4COC(C)(C)O4)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C25H33NO6/c1-24(2)30-13-16(32-24)12-28-20-8-6-17-18-11-15-5-7-19(29-14-27-4)22-21(15)25(17,23(20)31-22)9-10-26(18)3/h5-8,16-18,20,23H,9-14H2,1-4H3/t16-,17+,18-,20?,23?,25+/m1/s1
InChIKeyPMHVETCKFYVBIL-GYOBABLQSA-N
MW443.54 g/mol
LogP2.65
Rot. Bonds6

About (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 70304162) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID70304162
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOCOc1ccc2c3c1OC1C(OC[C@@H]4COC(C)(C)O4)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C25H33NO6/c1-24(2)30-13-16(32-24)12-28-20-8-6-17-18-11-15-5-7-19(29-14-27-4)22-21(15)25(17,23(20)31-22)9-10-26(18)3/h5-8,16-18,20,23H,9-14H2,1-4H3/t16-,17+,18-,20?,23?,25+/m1/s1
InChIKeyPMHVETCKFYVBIL-GYOBABLQSA-N
XLogP2.65
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate
CID 67605069
[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 15382175
[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
CID 57102172
methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate
CID 70301119
methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]pyridine-4-carboxylate
CID 70304452
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 70304162) is (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is COCOc1ccc2c3c1OC1C(OC[C@@H]4COC(C)(C)O4)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is PMHVETCKFYVBIL-GYOBABLQSA-N. The full InChI is InChI=1S/C25H33NO6/c1-24(2)30-13-16(32-24)12-28-20-8-6-17-18-11-15-5-7-19(29-14-27-4)22-21(15)25(17,23(20)31-22)9-10-26(18)3/h5-8,16-18,20,23H,9-14H2,1-4H3/t16-,17+,18-,20?,23?,25+/m1/s1.
What are the key properties of (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 443.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 70304162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).