methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate

C34H58O4Si — CID 134935394

IUPACmethyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate
SMILESCC/C(=C\C=C\[C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C34H58O4Si/c1-11-25-17-20-29-28(25)19-18-27(30(29)22-37-39(9,10)34(5,6)7)15-13-14-26(12-2)32-23(3)16-21-31(38-32)24(4)33(35)36-8/h13-15,18-19,23-25,27-32H,11-12,16-17,20-22H2,1-10H3/b15-13+,26-14+/t23-,24+,25-,27+,28+,29+,30+,31+,32+/m0/s1
InChIKeyFYXNQLXEHINNPP-NFAQTPPBSA-N
MW558.92 g/mol
LogP8.75
Rot. Bonds10

About methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate

methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate (PubChem CID 134935394) has the molecular formula C34H58O4Si and a molecular weight of 558.92 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate
PubChem CID134935394
Molecular FormulaC34H58O4Si
Molecular Weight558.92 g/mol
Exact Mass558.41
IUPAC Namemethyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate
SMILESCC/C(=C\C=C\[C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C34H58O4Si/c1-11-25-17-20-29-28(25)19-18-27(30(29)22-37-39(9,10)34(5,6)7)15-13-14-26(12-2)32-23(3)16-21-31(38-32)24(4)33(35)36-8/h13-15,18-19,23-25,27-32H,11-12,16-17,20-22H2,1-10H3/b15-13+,26-14+/t23-,24+,25-,27+,28+,29+,30+,31+,32+/m0/s1
InChIKeyFYXNQLXEHINNPP-NFAQTPPBSA-N
XLogP8.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.92
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
CID 15223763
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
CID 102399512
methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
CID 102399516
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate
CID 15670513
(4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-t-butyldimethylsilyloxy-8-(2-propylvaleryloxy)-2-methyl-1-naphthyl]ethyl}tetrahydro-4-t-butyldimethylsilyloxy-2H-pyran-2-one
CID 18666270
[3-[Tert-butyl(dimethyl)silyl]oxy-8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methyl-2-propan-2-ylbutanoate
CID 18943853
(4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-t-butyldimethylsilyloxy-8-pivaloyloxy-2-methyl-1-naphthyl]ethyl}tetrahydro-4-t-butyldimethylsilyloxy-2H-pyran-2-one
CID 22856161
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate
CID 22856166
(4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-t-butyldimethylsilyloxy-8-hexanoyloxy-2-methyl-1-naphthyl]ethyl}tetrahydro-4t-butyldimethylsilyloxy-2H-pyran-2-one
CID 53677539
(4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-t-butyldimethylsilyloxy-8-(2-butylhexanoyloxy)-2-methyl-1-naphthyl]ethyl}tetra-hydro-4-t-butyldimethylsilyloxy-2H-pyran-2-one
CID 53783141
(4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-t-butyldimethylsilyloxy-8-(2-allyl-4-pentenoyloxy)-2-methyl-1-naphthyl]ethyl}tetrahydro-4-t-butyldimethylsilyloxy-2H-pyran-2-one
CID 53969527

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate (CID 134935394) is methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate is CC/C(=C\C=C\[C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]([C@@H](C)C(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate?
The InChIKey is FYXNQLXEHINNPP-NFAQTPPBSA-N. The full InChI is InChI=1S/C34H58O4Si/c1-11-25-17-20-29-28(25)19-18-27(30(29)22-37-39(9,10)34(5,6)7)15-13-14-26(12-2)32-23(3)16-21-31(38-32)24(4)33(35)36-8/h13-15,18-19,23-25,27-32H,11-12,16-17,20-22H2,1-10H3/b15-13+,26-14+/t23-,24+,25-,27+,28+,29+,30+,31+,32+/m0/s1.
What are the key properties of methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate?
methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate has a molecular weight of 558.92 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate is sourced from PubChem (CID 134935394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).