methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate

C34H58O6Si — CID 134922375

IUPACmethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate
SMILESC/C=C/[C@H]1CC2C=C[C@H](C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C2C(OC(=O)C(C)(C)CC)C1
InChIInChI=1S/C34H58O6Si/c1-12-14-24-19-25-16-15-23(3)28(31(25)29(20-24)39-32(37)34(7,8)13-2)18-17-26(35)21-27(22-30(36)38-9)40-41(10,11)33(4,5)6/h12,14-16,23-25,27-29,31H,13,17-22H2,1-11H3/b14-12+/t23-,24-,25?,27+,28-,29?,31?/m0/s1
InChIKeyMZTVTZVZCMEPAM-QZBARPDUSA-N
MW590.92 g/mol
LogP8.07
Rot. Bonds13

About methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate (PubChem CID 134922375) has the molecular formula C34H58O6Si and a molecular weight of 590.92 g/mol. Its IUPAC name is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate
PubChem CID134922375
Molecular FormulaC34H58O6Si
Molecular Weight590.92 g/mol
Exact Mass590.40
IUPAC Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate
SMILESC/C=C/[C@H]1CC2C=C[C@H](C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C2C(OC(=O)C(C)(C)CC)C1
InChIInChI=1S/C34H58O6Si/c1-12-14-24-19-25-16-15-23(3)28(31(25)29(20-24)39-32(37)34(7,8)13-2)18-17-26(35)21-27(22-30(36)38-9)40-41(10,11)33(4,5)6/h12,14-16,23-25,27-29,31H,13,17-22H2,1-11H3/b14-12+/t23-,24-,25?,27+,28-,29?,31?/m0/s1
InChIKeyMZTVTZVZCMEPAM-QZBARPDUSA-N
XLogP8.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate 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

5-Ketodihydromevinolin
CID 44298287
(R)-7-[(1S,2S,4aR,6S,8S,8aS)-2,6-Dimethyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-3-hydroxy-5-oxo-heptanoic acid methyl ester
CID 44312979
(R)-3-Hydroxy-7-[(1S,2S,4aR,6S,8S,8aS)-2-isopropyl-6-methyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-5-oxo-heptanoic acid methyl ester
CID 44312690
(4S,6Z,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,8,8a,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 16120631
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxohept-6-enoate
CID 134874804
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 9977964
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10069119
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 10250799
Des-2-Methylbutanoyl Chloride tert-Butyldimethylsilyl Ether 4a,5-Dihydro Lovastatin
CID 10863047
methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate
CID 11225640
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 14726093

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate?
The IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate (CID 134922375) is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate.
What is the SMILES notation for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate?
The canonical SMILES for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate is C/C=C/[C@H]1CC2C=C[C@H](C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)C2C(OC(=O)C(C)(C)CC)C1.
What is the InChIKey of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate?
The InChIKey is MZTVTZVZCMEPAM-QZBARPDUSA-N. The full InChI is InChI=1S/C34H58O6Si/c1-12-14-24-19-25-16-15-23(3)28(31(25)29(20-24)39-32(37)34(7,8)13-2)18-17-26(35)21-27(22-30(36)38-9)40-41(10,11)33(4,5)6/h12,14-16,23-25,27-29,31H,13,17-22H2,1-11H3/b14-12+/t23-,24-,25?,27+,28-,29?,31?/m0/s1.
What are the key properties of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate?
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate has a molecular weight of 590.92 g/mol, XLogP of 8.07, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate is sourced from PubChem (CID 134922375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).