methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

C27H46O5Si — CID 154721875

IUPACmethyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOCOC1C2C(C(=O)OC)C3(C)C=C(C)C2[C@@](C)([C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)/C(C)=C\3
InChIInChI=1S/C27H46O5Si/c1-16-13-26(7)14-17(2)20-19(21(26)24(28)30-10)22(31-15-29-9)23(27(20,8)18(16)3)32-33(11,12)25(4,5)6/h13-14,18-23H,15H2,1-12H3/b16-13-/t18-,19?,20?,21?,22?,23+,26?,27-/m0/s1
InChIKeyNYCBWCCJSIIYGA-GQWFHXBYSA-N
MW478.75 g/mol
LogP5.97
Rot. Bonds6

About methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (PubChem CID 154721875) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
PubChem CID154721875
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Namemethyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOCOC1C2C(C(=O)OC)C3(C)C=C(C)C2[C@@](C)([C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)/C(C)=C\3
InChIInChI=1S/C27H46O5Si/c1-16-13-26(7)14-17(2)20-19(21(26)24(28)30-10)22(31-15-29-9)23(27(20,8)18(16)3)32-33(11,12)25(4,5)6/h13-14,18-23H,15H2,1-12H3/b16-13-/t18-,19?,20?,21?,22?,23+,26?,27-/m0/s1
InChIKeyNYCBWCCJSIIYGA-GQWFHXBYSA-N
XLogP5.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 102197769
methyl (2S,3R,4S,5S,6Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 134849312
(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
CID 44155372
methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 71681421

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (CID 154721875) is methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is COCOC1C2C(C(=O)OC)C3(C)C=C(C)C2[C@@](C)([C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)/C(C)=C\3.
What is the InChIKey of methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The InChIKey is NYCBWCCJSIIYGA-GQWFHXBYSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-16-13-26(7)14-17(2)20-19(21(26)24(28)30-10)22(31-15-29-9)23(27(20,8)18(16)3)32-33(11,12)25(4,5)6/h13-14,18-23H,15H2,1-12H3/b16-13-/t18-,19?,20?,21?,22?,23+,26?,27-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate has a molecular weight of 478.75 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-4,5,6,8,10-pentamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is sourced from PubChem (CID 154721875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).