(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one

C18H23NO4 — CID 70966225

IUPAC(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CCC(=O)C3O2
InChIInChI=1S/C18H23NO4/c1-10-4-5-12(20)15-14(10)17-8-9-19(3)11(2)18(17,22)7-6-13(21)16(17)23-15/h4-5,11,16,20,22H,6-9H2,1-3H3/t11-,16?,17+,18-/m1/s1
InChIKeyPKYKUPQBBFXYQC-VTUYSSFFSA-N
MW317.38 g/mol
LogP1.52
Rot. Bonds

About (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one (PubChem CID 70966225) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
PubChem CID70966225
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CCC(=O)C3O2
InChIInChI=1S/C18H23NO4/c1-10-4-5-12(20)15-14(10)17-8-9-19(3)11(2)18(17,22)7-6-13(21)16(17)23-15/h4-5,11,16,20,22H,6-9H2,1-3H3/t11-,16?,17+,18-/m1/s1
InChIKeyPKYKUPQBBFXYQC-VTUYSSFFSA-N
XLogP1.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;acetyl acetate
CID 159446008
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
(4R,4aS,7aR,12bS)-9-fluoro-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46852831
(2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid
CID 145322983
(2S)-4-[[3-[(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 145323012
(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129211352
(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one (CID 70966225) is (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CCC(=O)C3O2.
What is the InChIKey of (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is PKYKUPQBBFXYQC-VTUYSSFFSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10-4-5-12(20)15-14(10)17-8-9-19(3)11(2)18(17,22)7-6-13(21)16(17)23-15/h4-5,11,16,20,22H,6-9H2,1-3H3/t11-,16?,17+,18-/m1/s1.
What are the key properties of (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 317.38 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 70966225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).