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

C30H52O6Si — CID 10052907

IUPACmethyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=CC[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C30H52O6Si/c1-10-21(3)29(33)35-26-17-20(2)16-23-13-11-12-22(28(23)26)14-15-24(31)18-25(19-27(32)34-7)36-37(8,9)30(4,5)6/h11,13,20-23,25-26,28H,10,12,14-19H2,1-9H3/t20-,21-,22+,23-,25+,26-,28+/m0/s1
InChIKeyXOJDBZGCFIXPHZ-GWOUPALMSA-N
MW536.83 g/mol
LogP6.88
Rot. Bonds12

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

methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (PubChem CID 10052907) has the molecular formula C30H52O6Si and a molecular weight of 536.83 g/mol. Its IUPAC name is methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
PubChem CID10052907
Molecular FormulaC30H52O6Si
Molecular Weight536.83 g/mol
Exact Mass536.35
IUPAC Namemethyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=CC[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C30H52O6Si/c1-10-21(3)29(33)35-26-17-20(2)16-23-13-11-12-22(28(23)26)14-15-24(31)18-25(19-27(32)34-7)36-37(8,9)30(4,5)6/h11,13,20-23,25-26,28H,10,12,14-19H2,1-9H3/t20-,21-,22+,23-,25+,26-,28+/m0/s1
InChIKeyXOJDBZGCFIXPHZ-GWOUPALMSA-N
XLogP6.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 56.88
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)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The IUPAC name of methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (CID 10052907) is methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate.
What is the SMILES notation for methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The canonical SMILES for methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=CC[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The InChIKey is XOJDBZGCFIXPHZ-GWOUPALMSA-N. The full InChI is InChI=1S/C30H52O6Si/c1-10-21(3)29(33)35-26-17-20(2)16-23-13-11-12-22(28(23)26)14-15-24(31)18-25(19-27(32)34-7)36-37(8,9)30(4,5)6/h11,13,20-23,25-26,28H,10,12,14-19H2,1-9H3/t20-,21-,22+,23-,25+,26-,28+/m0/s1.
What are the key properties of methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate has a molecular weight of 536.83 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(1S,4aR,6S,8S,8aR)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is sourced from PubChem (CID 10052907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).