[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate

C32H48O6 — CID 132525307

IUPAC[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](OCc3c(C)ccc4c3[C@@](C)(CO)CC4(C)C)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O
InChIInChI=1S/C32H48O6/c1-18-10-11-22-25(30(8,16-33)14-28(22,4)5)21(18)13-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3/t19-,23+,24-,26+,27+,30-,31-,32-/m1/s1
InChIKeyJGYIONACGHATIB-SXLCYRRSSA-N
MW528.73 g/mol
LogP5.17
Rot. Bonds5

About [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate

[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate (PubChem CID 132525307) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
PubChem CID132525307
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](OCc3c(C)ccc4c3[C@@](C)(CO)CC4(C)C)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O
InChIInChI=1S/C32H48O6/c1-18-10-11-22-25(30(8,16-33)14-28(22,4)5)21(18)13-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3/t19-,23+,24-,26+,27+,30-,31-,32-/m1/s1
InChIKeyJGYIONACGHATIB-SXLCYRRSSA-N
XLogP5.17
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate with MolForge

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Related Compounds

[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
CID 162860208
[(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-3-[[(4S,5R,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl]oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
CID 134148216
[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 637196
[(3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10041055
(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate
CID 85289615
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10317396
(3-acetyloxy-2-phenylmethoxyoxan-4-yl) acetate
CID 23271774
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
CID 10556638
[(1R,4Z,6R,7S,8S)-6,7,8-tris(phenylmethoxy)cyclooct-4-en-1-yl] acetate
CID 10844304

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate?
The IUPAC name of [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate (CID 132525307) is [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate.
What is the SMILES notation for [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate?
The canonical SMILES for [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](OCc3c(C)ccc4c3[C@@](C)(CO)CC4(C)C)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O.
What is the InChIKey of [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate?
The InChIKey is JGYIONACGHATIB-SXLCYRRSSA-N. The full InChI is InChI=1S/C32H48O6/c1-18-10-11-22-25(30(8,16-33)14-28(22,4)5)21(18)13-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3/t19-,23+,24-,26+,27+,30-,31-,32-/m1/s1.
What are the key properties of [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate?
[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate has a molecular weight of 528.73 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate is sourced from PubChem (CID 132525307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).