1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate

C24H29NO9 — CID 129175376

IUPAC1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
SMILESCC(C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C24H29NO9/c1-11(2)32-21(29)17(27)18(28)22(30)33-14-6-7-24(31)15-10-12-4-5-13(26)19-16(12)23(24,20(14)34-19)8-9-25(15)3/h4-6,11,15,17-18,20,26-28,31H,7-10H2,1-3H3/t15-,17-,18-,20?,23?,24-/m1/s1
InChIKeyJAMYADYOBXGGND-IKIVOTTPSA-N
MW475.49 g/mol
LogP-0.11
Rot. Bonds5

About 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate

1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 129175376) has the molecular formula C24H29NO9 and a molecular weight of 475.49 g/mol. Its IUPAC name is 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
PubChem CID129175376
Molecular FormulaC24H29NO9
Molecular Weight475.49 g/mol
Exact Mass475.18
IUPAC Name1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
SMILESCC(C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C24H29NO9/c1-11(2)32-21(29)17(27)18(28)22(30)33-14-6-7-24(31)15-10-12-4-5-13(26)19-16(12)23(24,20(14)34-19)8-9-25(15)3/h4-6,11,15,17-18,20,26-28,31H,7-10H2,1-3H3/t15-,17-,18-,20?,23?,24-/m1/s1
InChIKeyJAMYADYOBXGGND-IKIVOTTPSA-N
XLogP-0.11
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 140789219
(2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid
CID 122671571
(2R,3R)-4-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 122681257
[(2S)-1-[[(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 129184819
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
CID 160749315
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate
CID 129175391
[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
CID 140789496
(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid
CID 122682121
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
(2R,3R)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
CID 129175292
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-phenylpropanoate
CID 129175337

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate (CID 129175376) is 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate is CC(C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5.
What is the InChIKey of 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is JAMYADYOBXGGND-IKIVOTTPSA-N. The full InChI is InChI=1S/C24H29NO9/c1-11(2)32-21(29)17(27)18(28)22(30)33-14-6-7-24(31)15-10-12-4-5-13(26)19-16(12)23(24,20(14)34-19)8-9-25(15)3/h4-6,11,15,17-18,20,26-28,31H,7-10H2,1-3H3/t15-,17-,18-,20?,23?,24-/m1/s1.
What are the key properties of 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate?
1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 475.49 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 129175376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).