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

C33H58O6Si — CID 10348206

IUPACmethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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(C)C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C33H58O6Si/c1-12-23(5)32(36)38-29-18-22(4)17-24-13-15-27(21(2)3)28(31(24)29)16-14-25(34)19-26(20-30(35)37-9)39-40(10,11)33(6,7)8/h13,15,21-24,26-29,31H,12,14,16-20H2,1-11H3/t22-,23-,24-,26+,27?,28-,29-,31-/m0/s1
InChIKeyAKBRYWUEDVAVQE-BNIVEDSXSA-N
MW578.91 g/mol
LogP7.76
Rot. Bonds13

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

methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (PubChem CID 10348206) has the molecular formula C33H58O6Si and a molecular weight of 578.91 g/mol. Its IUPAC name is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate
PubChem CID10348206
Molecular FormulaC33H58O6Si
Molecular Weight578.91 g/mol
Exact Mass578.40
IUPAC Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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(C)C)[C@H](CCC(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C33H58O6Si/c1-12-23(5)32(36)38-29-18-22(4)17-24-13-15-27(21(2)3)28(31(24)29)16-14-25(34)19-26(20-30(35)37-9)39-40(10,11)33(6,7)8/h13,15,21-24,26-29,31H,12,14,16-20H2,1-11H3/t22-,23-,24-,26+,27?,28-,29-,31-/m0/s1
InChIKeyAKBRYWUEDVAVQE-BNIVEDSXSA-N
XLogP7.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 57.76
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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate (CID 10348206) is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-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(C)C)[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,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
The InChIKey is AKBRYWUEDVAVQE-BNIVEDSXSA-N. The full InChI is InChI=1S/C33H58O6Si/c1-12-23(5)32(36)38-29-18-22(4)17-24-13-15-27(21(2)3)28(31(24)29)16-14-25(34)19-26(20-30(35)37-9)39-40(10,11)33(6,7)8/h13,15,21-24,26-29,31H,12,14,16-20H2,1-11H3/t22-,23-,24-,26+,27?,28-,29-,31-/m0/s1.
What are the key properties of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate?
methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate has a molecular weight of 578.91 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxoheptanoate is sourced from PubChem (CID 10348206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).