4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid

C23H30O10 — CID 53345944

IUPAC4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid
SMILESCC1(C)C2CC=C3C(=O)OCC3[C@@]2(C)C[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C23H30O10/c1-22(2)15-5-4-12-13(11-31-21(12)30)23(15,3)10-14(32-18(28)8-6-16(24)25)20(22)33-19(29)9-7-17(26)27/h4,13-15,20H,5-11H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15?,20+,23-/m1/s1
InChIKeyNHNAQKZUAIFCKW-XHZHQHPVSA-N
MW466.48 g/mol
LogP2.10
Rot. Bonds8

About 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid

4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid (PubChem CID 53345944) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid
PubChem CID53345944
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Name4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid
SMILESCC1(C)C2CC=C3C(=O)OCC3[C@@]2(C)C[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C23H30O10/c1-22(2)15-5-4-12-13(11-31-21(12)30)23(15,3)10-14(32-18(28)8-6-16(24)25)20(22)33-19(29)9-7-17(26)27/h4,13-15,20H,5-11H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15?,20+,23-/m1/s1
InChIKeyNHNAQKZUAIFCKW-XHZHQHPVSA-N
XLogP2.10
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate
CID 53345736
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 73042663
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
4-[[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 90473124
6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-(5-carboxypentanoyloxy)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
CID 10842424
[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
CID 100891947
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 101015574
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid (CID 53345944) is 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid is CC1(C)C2CC=C3C(=O)OCC3[C@@]2(C)C[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid?
The InChIKey is NHNAQKZUAIFCKW-XHZHQHPVSA-N. The full InChI is InChI=1S/C23H30O10/c1-22(2)15-5-4-12-13(11-31-21(12)30)23(15,3)10-14(32-18(28)8-6-16(24)25)20(22)33-19(29)9-7-17(26)27/h4,13-15,20H,5-11H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15?,20+,23-/m1/s1.
What are the key properties of 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid?
4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid has a molecular weight of 466.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 53345944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).