methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate

C30H58O4Si2 — CID 11478239

IUPACmethyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C[C@H]1CC[C@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C30H58O4Si2/c1-16-22-17-18-23-28(8,21-33-35(12,13)26(2,3)4)24(34-36(14,15)27(5,6)7)19-20-29(23,9)30(22,10)25(31)32-11/h16,22-24H,1,17-21H2,2-15H3/t22-,23-,24-,28-,29-,30+/m0/s1
InChIKeyOVWRYYGOXVXVMN-WGWMKPLYSA-N
MW538.96 g/mol
LogP8.60
Rot. Bonds7

About methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11478239) has the molecular formula C30H58O4Si2 and a molecular weight of 538.96 g/mol. Its IUPAC name is methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11478239
Molecular FormulaC30H58O4Si2
Molecular Weight538.96 g/mol
Exact Mass538.39
IUPAC Namemethyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C[C@H]1CC[C@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C30H58O4Si2/c1-16-22-17-18-23-28(8,21-33-35(12,13)26(2,3)4)24(34-36(14,15)27(5,6)7)19-20-29(23,9)30(22,10)25(31)32-11/h16,22-24H,1,17-21H2,2-15H3/t22-,23-,24-,28-,29-,30+/m0/s1
InChIKeyOVWRYYGOXVXVMN-WGWMKPLYSA-N
XLogP8.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 58.60
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'}

Analyze methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2-prop-2-enyloxolane-2-carboxylate
CID 102142362
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 10698548
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11694918
methyl 3-[(1R,4aR,5S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 11431500
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002
tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
methyl 2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoxypropanoate
CID 140509933
1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 59471490
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate
CID 101264538
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate (CID 11478239) is methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate is C=C[C@H]1CC[C@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is OVWRYYGOXVXVMN-WGWMKPLYSA-N. The full InChI is InChI=1S/C30H58O4Si2/c1-16-22-17-18-23-28(8,21-33-35(12,13)26(2,3)4)24(34-36(14,15)27(5,6)7)19-20-29(23,9)30(22,10)25(31)32-11/h16,22-24H,1,17-21H2,2-15H3/t22-,23-,24-,28-,29-,30+/m0/s1.
What are the key properties of methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 538.96 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11478239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).