[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate

C28H40O11 — CID 10187584

IUPAC[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OCC2=CCC[C@@]3(C)CC[C@@H]4CC23OC4(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H40O11/c1-15(29)34-21-22(35-16(2)30)24(38-25(37-18(4)32)23(21)36-17(3)31)33-14-20-9-8-11-27(7)12-10-19-13-28(20,27)39-26(19,5)6/h9,19,21-25H,8,10-14H2,1-7H3/t19-,21-,22-,23+,24-,25+,27+,28?/m1/s1
InChIKeySAVBOKDSAPZWFW-VGBIATQQSA-N
MW552.62 g/mol
LogP3.12
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate

[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate (PubChem CID 10187584) has the molecular formula C28H40O11 and a molecular weight of 552.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate
PubChem CID10187584
Molecular FormulaC28H40O11
Molecular Weight552.62 g/mol
Exact Mass552.26
IUPAC Name[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OCC2=CCC[C@@]3(C)CC[C@@H]4CC23OC4(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H40O11/c1-15(29)34-21-22(35-16(2)30)24(38-25(37-18(4)32)23(21)36-17(3)31)33-14-20-9-8-11-27(7)12-10-19-13-28(20,27)39-26(19,5)6/h9,19,21-25H,8,10-14H2,1-7H3/t19-,21-,22-,23+,24-,25+,27+,28?/m1/s1
InChIKeySAVBOKDSAPZWFW-VGBIATQQSA-N
XLogP3.12
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] 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

[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
CID 142122560
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate
CID 163660015
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 134878488
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12039329
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate
CID 66524143
[(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
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
(4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
CID 159498391
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate (CID 10187584) is [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate is CC(=O)O[C@H]1O[C@@H](OCC2=CCC[C@@]3(C)CC[C@@H]4CC23OC4(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate?
The InChIKey is SAVBOKDSAPZWFW-VGBIATQQSA-N. The full InChI is InChI=1S/C28H40O11/c1-15(29)34-21-22(35-16(2)30)24(38-25(37-18(4)32)23(21)36-17(3)31)33-14-20-9-8-11-27(7)12-10-19-13-28(20,27)39-26(19,5)6/h9,19,21-25H,8,10-14H2,1-7H3/t19-,21-,22-,23+,24-,25+,27+,28?/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate?
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate has a molecular weight of 552.62 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate is sourced from PubChem (CID 10187584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).