[(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

C33H48O7 — CID 134148216

IUPAC[(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
SMILESCO[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3[C@H](C)C[C@H](OC(C)=O)[C@H]4C(C)(C)C[C@@]2(C)[C@@]34O)[C@@]2(C)CC(C)(C)c3ccc(C)c1c32
InChIInChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3/t17-,20+,22-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1
InChIKeyPBKZIJVPGCDCOR-CTTWNACISA-N
MW556.74 g/mol
LogP5.07
Rot. Bonds4

About [(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

[(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 (PubChem CID 134148216) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134148216
Molecular FormulaC33H48O7
Molecular Weight556.74 g/mol
Exact Mass556.34
IUPAC Name[(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
SMILESCO[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3[C@H](C)C[C@H](OC(C)=O)[C@H]4C(C)(C)C[C@@]2(C)[C@@]34O)[C@@]2(C)CC(C)(C)c3ccc(C)c1c32
InChIInChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3/t17-,20+,22-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1
InChIKeyPBKZIJVPGCDCOR-CTTWNACISA-N
XLogP5.07
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3[C@H](C)C[C@H](OC(C)=O)[C@H]4C(C)(C)C[C@@]2(C)[C@@]34O)[C@@]2(C)CC(C)(C)c3ccc(C)c1c32.
What is the InChIKey of [(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?
The InChIKey is PBKZIJVPGCDCOR-CTTWNACISA-N. The full InChI is InChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3/t17-,20+,22-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 556.74 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134148216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).