methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate

C38H72O7Si3 — CID 134945194

IUPACmethyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C38H72O7Si3/c1-25-27(44-47(17,18)35(6,7)8)23-28-37(12,31(25)32(40)30(26(2)39)33(41)42-14)22-21-29(45-48(19,20)36(9,10)11)38(28,13)24-43-46(15,16)34(3,4)5/h27-30H,21-24H2,1-20H3/t27-,28+,29-,30?,37-,38?/m0/s1
InChIKeyHRXYRNBCVBTYKT-UOJXQVFYSA-N
MW725.25 g/mol
LogP9.88
Rot. Bonds11

About methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate

methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate (PubChem CID 134945194) has the molecular formula C38H72O7Si3 and a molecular weight of 725.25 g/mol. Its IUPAC name is methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate
PubChem CID134945194
Molecular FormulaC38H72O7Si3
Molecular Weight725.25 g/mol
Exact Mass724.46
IUPAC Namemethyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C38H72O7Si3/c1-25-27(44-47(17,18)35(6,7)8)23-28-37(12,31(25)32(40)30(26(2)39)33(41)42-14)22-21-29(45-48(19,20)36(9,10)11)38(28,13)24-43-46(15,16)34(3,4)5/h27-30H,21-24H2,1-20H3/t27-,28+,29-,30?,37-,38?/m0/s1
InChIKeyHRXYRNBCVBTYKT-UOJXQVFYSA-N
XLogP9.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.25
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate (CID 134945194) is methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate is COC(=O)C(C(C)=O)C(=O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate?
The InChIKey is HRXYRNBCVBTYKT-UOJXQVFYSA-N. The full InChI is InChI=1S/C38H72O7Si3/c1-25-27(44-47(17,18)35(6,7)8)23-28-37(12,31(25)32(40)30(26(2)39)33(41)42-14)22-21-29(45-48(19,20)36(9,10)11)38(28,13)24-43-46(15,16)34(3,4)5/h27-30H,21-24H2,1-20H3/t27-,28+,29-,30?,37-,38?/m0/s1.
What are the key properties of methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate?
methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate has a molecular weight of 725.25 g/mol, XLogP of 9.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4aR,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-3-oxobutanoate is sourced from PubChem (CID 134945194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).