2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate

C24H36O6 — CID 102066443

IUPAC2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate
SMILESCC(=O)OCC(C)[C@@]1(O)CC[C@]2(C)C[C@H](OC(C)=O)[C@@]3(C)CC(=O)[C@@]4(C)C[C@H]4[C@@H]3[C@H]21
InChIInChI=1S/C24H36O6/c1-13(12-29-14(2)25)24(28)8-7-21(4)11-18(30-15(3)26)23(6)10-17(27)22(5)9-16(22)19(23)20(21)24/h13,16,18-20,28H,7-12H2,1-6H3/t13?,16-,18-,19+,20+,21+,22-,23+,24-/m0/s1
InChIKeyFWLYMJIZCBOQPY-JJHBQEJRSA-N
MW420.55 g/mol
LogP3.29
Rot. Bonds4

About 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate

2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate (PubChem CID 102066443) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate.

Molecular Properties

Compound Name2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate
PubChem CID102066443
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate
SMILESCC(=O)OCC(C)[C@@]1(O)CC[C@]2(C)C[C@H](OC(C)=O)[C@@]3(C)CC(=O)[C@@]4(C)C[C@H]4[C@@H]3[C@H]21
InChIInChI=1S/C24H36O6/c1-13(12-29-14(2)25)24(28)8-7-21(4)11-18(30-15(3)26)23(6)10-17(27)22(5)9-16(22)19(23)20(21)24/h13,16,18-20,28H,7-12H2,1-6H3/t13?,16-,18-,19+,20+,21+,22-,23+,24-/m0/s1
InChIKeyFWLYMJIZCBOQPY-JJHBQEJRSA-N
XLogP3.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate with MolForge

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Related Compounds

[(2S)-2-[(1S,2S,4aR,8R)-1-acetyloxy-8-hydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]propyl] acetate
CID 101063936
[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 10871879
[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate
CID 163023701
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(Z,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhex-3-enyl] acetate
CID 163071432
[(3R,5S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-9-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030119
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 44631233
2-[(4bS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
CID 155459884
(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 4138497
[(1R,3aR,5S,6S,8S,8aS)-1,6,8-trihydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulen-5-yl] 4-hydroxybenzoate
CID 14830737

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate?
The IUPAC name of 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate (CID 102066443) is 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate.
What is the SMILES notation for 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate?
The canonical SMILES for 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate is CC(=O)OCC(C)[C@@]1(O)CC[C@]2(C)C[C@H](OC(C)=O)[C@@]3(C)CC(=O)[C@@]4(C)C[C@H]4[C@@H]3[C@H]21.
What is the InChIKey of 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate?
The InChIKey is FWLYMJIZCBOQPY-JJHBQEJRSA-N. The full InChI is InChI=1S/C24H36O6/c1-13(12-29-14(2)25)24(28)8-7-21(4)11-18(30-15(3)26)23(6)10-17(27)22(5)9-16(22)19(23)20(21)24/h13,16,18-20,28H,7-12H2,1-6H3/t13?,16-,18-,19+,20+,21+,22-,23+,24-/m0/s1.
What are the key properties of 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate?
2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate has a molecular weight of 420.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate is sourced from PubChem (CID 102066443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).