[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate

C36H42O5 — CID 178184206

IUPAC[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
SMILESC=C1/C(=C\C=C2CCC[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)C[C@@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H42O5/c1-24(23-37)31-18-19-32-26(15-10-20-36(31,32)3)16-17-29-21-30(40-34(38)27-11-6-4-7-12-27)22-33(25(29)2)41-35(39)28-13-8-5-9-14-28/h4-9,11-14,16-17,24,30-33,37H,2,10,15,18-23H2,1,3H3/b26-16?,29-17-/t24-,30-,31-,32+,33+,36-/m1/s1
InChIKeyHTTPOEQYQHGCHU-AAUSVXIVSA-N
MW554.73 g/mol
LogP7.49
Rot. Bonds7

About [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate

[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate (PubChem CID 178184206) has the molecular formula C36H42O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
PubChem CID178184206
Molecular FormulaC36H42O5
Molecular Weight554.73 g/mol
Exact Mass554.30
IUPAC Name[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
SMILESC=C1/C(=C\C=C2CCC[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)C[C@@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H42O5/c1-24(23-37)31-18-19-32-26(15-10-20-36(31,32)3)16-17-29-21-30(40-34(38)27-11-6-4-7-12-27)22-33(25(29)2)41-35(39)28-13-8-5-9-14-28/h4-9,11-14,16-17,24,30-33,37H,2,10,15,18-23H2,1,3H3/b26-16?,29-17-/t24-,30-,31-,32+,33+,36-/m1/s1
InChIKeyHTTPOEQYQHGCHU-AAUSVXIVSA-N
XLogP7.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate with MolForge

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Related Compounds

[(1S,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-benzoyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate
CID 88818406
[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
CID 54152968
[(1R,5S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 56639409
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88818657
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88691167
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88785323
[(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 90943607
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88686635
[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88738738
[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
CID 88796234
(4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 59051094
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate
CID 90701075

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
The IUPAC name of [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate (CID 178184206) is [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate.
What is the SMILES notation for [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
The canonical SMILES for [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate is C=C1/C(=C\C=C2CCC[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)C[C@@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
The InChIKey is HTTPOEQYQHGCHU-AAUSVXIVSA-N. The full InChI is InChI=1S/C36H42O5/c1-24(23-37)31-18-19-32-26(15-10-20-36(31,32)3)16-17-29-21-30(40-34(38)27-11-6-4-7-12-27)22-33(25(29)2)41-35(39)28-13-8-5-9-14-28/h4-9,11-14,16-17,24,30-33,37H,2,10,15,18-23H2,1,3H3/b26-16?,29-17-/t24-,30-,31-,32+,33+,36-/m1/s1.
What are the key properties of [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate?
[(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate has a molecular weight of 554.73 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,5S)-3-[2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-benzoyloxy-4-methylidenecyclohexyl] benzoate is sourced from PubChem (CID 178184206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).