[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

C24H38O4 — CID 11246288

IUPAC[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]([C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(C)=O)C3(C)C)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C24H38O4/c1-13(25)27-19-17(15-9-11-23(19,7)21(15,3)4)18-16-10-12-24(8,22(16,5)6)20(18)28-14(2)26/h15-20H,9-12H2,1-8H3/t15-,16-,17+,18+,19-,20-,23+,24+/m1/s1
InChIKeyHICODWZAIXPMRH-WPXQZJNESA-N
MW390.56 g/mol
LogP4.99
Rot. Bonds3

About [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 11246288) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID11246288
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]([C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(C)=O)C3(C)C)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C24H38O4/c1-13(25)27-19-17(15-9-11-23(19,7)21(15,3)4)18-16-10-12-24(8,22(16,5)6)20(18)28-14(2)26/h15-20H,9-12H2,1-8H3/t15-,16-,17+,18+,19-,20-,23+,24+/m1/s1
InChIKeyHICODWZAIXPMRH-WPXQZJNESA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate 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

(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium
CID 56843023
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
CID 11193400
[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623231
[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623230
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate
CID 10011564
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820197
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate (CID 11246288) is [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1[C@H]([C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(C)=O)C3(C)C)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is HICODWZAIXPMRH-WPXQZJNESA-N. The full InChI is InChI=1S/C24H38O4/c1-13(25)27-19-17(15-9-11-23(19,7)21(15,3)4)18-16-10-12-24(8,22(16,5)6)20(18)28-14(2)26/h15-20H,9-12H2,1-8H3/t15-,16-,17+,18+,19-,20-,23+,24+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 11246288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).