[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

C32H46O11 — CID 163025385

IUPAC[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
SMILESCC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)[C@@H](C)CC)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)C(C)(C)O3
InChIInChI=1S/C32H46O11/c1-9-18(3)26(34)40-23-15-30(8,37)32-14-22(29(6,7)43-32)13-24(41-28(36)21-11-12-38-16-21)31(32,17-39-20(5)33)25(23)42-27(35)19(4)10-2/h11-12,16,18-19,22-25,37H,9-10,13-15,17H2,1-8H3/t18-,19+,22+,23-,24-,25-,30-,31+,32-/m0/s1
InChIKeyRZKHWBQSRXGRFP-AZEZANHTSA-N
MW606.71 g/mol
LogP4.38
Rot. Bonds10

About [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (PubChem CID 163025385) has the molecular formula C32H46O11 and a molecular weight of 606.71 g/mol. Its IUPAC name is [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID163025385
Molecular FormulaC32H46O11
Molecular Weight606.71 g/mol
Exact Mass606.30
IUPAC Name[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
SMILESCC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)[C@@H](C)CC)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)C(C)(C)O3
InChIInChI=1S/C32H46O11/c1-9-18(3)26(34)40-23-15-30(8,37)32-14-22(29(6,7)43-32)13-24(41-28(36)21-11-12-38-16-21)31(32,17-39-20(5)33)25(23)42-27(35)19(4)10-2/h11-12,16,18-19,22-25,37H,9-10,13-15,17H2,1-8H3/t18-,19+,22+,23-,24-,25-,30-,31+,32-/m0/s1
InChIKeyRZKHWBQSRXGRFP-AZEZANHTSA-N
XLogP4.38
TPSA147.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 162855191
[(1S,2S,4R,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 163075213
[(1S,2S,4S,5R,6R,7S,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 14633727
[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 162965404
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 56642788
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
CID 162974401
[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
CID 163060085
[(1R,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
CID 23843941
[(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 102076079
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 85143514
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162942743
[(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 162889327

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
The IUPAC name of [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (CID 163025385) is [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.
What is the SMILES notation for [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
The canonical SMILES for [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)[C@@H](C)CC)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)C(C)(C)O3.
What is the InChIKey of [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
The InChIKey is RZKHWBQSRXGRFP-AZEZANHTSA-N. The full InChI is InChI=1S/C32H46O11/c1-9-18(3)26(34)40-23-15-30(8,37)32-14-22(29(6,7)43-32)13-24(41-28(36)21-11-12-38-16-21)31(32,17-39-20(5)33)25(23)42-27(35)19(4)10-2/h11-12,16,18-19,22-25,37H,9-10,13-15,17H2,1-8H3/t18-,19+,22+,23-,24-,25-,30-,31+,32-/m0/s1.
What are the key properties of [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate has a molecular weight of 606.71 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is sourced from PubChem (CID 163025385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).