(4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C27H39NO5 — CID 89242197

IUPAC(4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCCCCOc1ccc2c3c1O[C@H]1C(OC)(OC)CC[C@@]4(OC)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H39NO5/c1-5-6-15-32-20-10-9-19-16-21-26(29-2)11-12-27(30-3,31-4)24-25(26,22(19)23(20)33-24)13-14-28(21)17-18-7-8-18/h9-10,18,21,24H,5-8,11-17H2,1-4H3/t21-,24-,25+,26-/m1/s1
InChIKeyUPCHELFORYLXRP-ATPOPXNDSA-N
MW457.61 g/mol
LogP4.07
Rot. Bonds9

About (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 89242197) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID89242197
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCCCCOc1ccc2c3c1O[C@H]1C(OC)(OC)CC[C@@]4(OC)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H39NO5/c1-5-6-15-32-20-10-9-19-16-21-26(29-2)11-12-27(30-3,31-4)24-25(26,22(19)23(20)33-24)13-14-28(21)17-18-7-8-18/h9-10,18,21,24H,5-8,11-17H2,1-4H3/t21-,24-,25+,26-/m1/s1
InChIKeyUPCHELFORYLXRP-ATPOPXNDSA-N
XLogP4.07
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 89242197) is (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CCCCOc1ccc2c3c1O[C@H]1C(OC)(OC)CC[C@@]4(OC)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is UPCHELFORYLXRP-ATPOPXNDSA-N. The full InChI is InChI=1S/C27H39NO5/c1-5-6-15-32-20-10-9-19-16-21-26(29-2)11-12-27(30-3,31-4)24-25(26,22(19)23(20)33-24)13-14-28(21)17-18-7-8-18/h9-10,18,21,24H,5-8,11-17H2,1-4H3/t21-,24-,25+,26-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 457.61 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-9-butoxy-3-(cyclopropylmethyl)-4a,7,7-trimethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 89242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).