methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

C28H42O5 — CID 10961516

IUPACmethyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OC)CC[C@@H]23)C[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C28H42O5/c1-18(8-6-10-27(31)32-5)24-13-14-25-21(9-7-15-28(24,25)4)11-12-22-16-23(33-20(3)29)17-26(30)19(22)2/h11-12,18,23-26,30H,2,6-10,13-17H2,1,3-5H3/b21-11+,22-12-/t18-,23-,24-,25+,26+,28-/m1/s1
InChIKeyMAVWGYOKZTWVKC-ZFTVKIKWSA-N
MW458.64 g/mol
LogP5.68
Rot. Bonds7

About methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (PubChem CID 10961516) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
PubChem CID10961516
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Namemethyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OC)CC[C@@H]23)C[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C28H42O5/c1-18(8-6-10-27(31)32-5)24-13-14-25-21(9-7-15-28(24,25)4)11-12-22-16-23(33-20(3)29)17-26(30)19(22)2/h11-12,18,23-26,30H,2,6-10,13-17H2,1,3-5H3/b21-11+,22-12-/t18-,23-,24-,25+,26+,28-/m1/s1
InChIKeyMAVWGYOKZTWVKC-ZFTVKIKWSA-N
XLogP5.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate with MolForge

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Related Compounds

[(1R)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 123495200
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate
CID 87296273
[(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)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 118243817
[(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
methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 167996191
[(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,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)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-acetyloxyoctadec-9-enoate
CID 177063012
[(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
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 10455176
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The IUPAC name of methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (CID 10961516) is methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.
What is the SMILES notation for methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The canonical SMILES for methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OC)CC[C@@H]23)C[C@@H](OC(C)=O)C[C@@H]1O.
What is the InChIKey of methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The InChIKey is MAVWGYOKZTWVKC-ZFTVKIKWSA-N. The full InChI is InChI=1S/C28H42O5/c1-18(8-6-10-27(31)32-5)24-13-14-25-21(9-7-15-28(24,25)4)11-12-22-16-23(33-20(3)29)17-26(30)19(22)2/h11-12,18,23-26,30H,2,6-10,13-17H2,1,3-5H3/b21-11+,22-12-/t18-,23-,24-,25+,26+,28-/m1/s1.
What are the key properties of methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate has a molecular weight of 458.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is sourced from PubChem (CID 10961516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).