(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C24H31NO6 — CID 25064536

IUPAC(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCC(C)OCO[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIInChI=1S/C24H31NO6/c1-13(2)29-12-30-17-10-24(28)18-9-15-5-6-16(26)21-19(15)23(24,22(31-21)20(17)27)7-8-25(18)11-14-3-4-14/h5-6,13-14,17-18,22,26,28H,3-4,7-12H2,1-2H3/t17-,18-,22+,23+,24-/m1/s1
InChIKeyNERRXGYNECIFOH-XCWPZOSYSA-N
MW429.51 g/mol
LogP1.90
Rot. Bonds6

About (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 25064536) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID25064536
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCC(C)OCO[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIInChI=1S/C24H31NO6/c1-13(2)29-12-30-17-10-24(28)18-9-15-5-6-16(26)21-19(15)23(24,22(31-21)20(17)27)7-8-25(18)11-14-3-4-14/h5-6,13-14,17-18,22,26,28H,3-4,7-12H2,1-2H3/t17-,18-,22+,23+,24-/m1/s1
InChIKeyNERRXGYNECIFOH-XCWPZOSYSA-N
XLogP1.90
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 25064332
6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56660736
(4aS,6S,7aR,12bS)-6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10025764
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;iodomethane
CID 67533950
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 90979804
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181
ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate
CID 91362789

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 25064536) is (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CC(C)OCO[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O.
What is the InChIKey of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is NERRXGYNECIFOH-XCWPZOSYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-13(2)29-12-30-17-10-24(28)18-9-15-5-6-16(26)21-19(15)23(24,22(31-21)20(17)27)7-8-25(18)11-14-3-4-14/h5-6,13-14,17-18,22,26,28H,3-4,7-12H2,1-2H3/t17-,18-,22+,23+,24-/m1/s1.
What are the key properties of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 429.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(propan-2-yloxymethoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 25064536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).