methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate

C31H56O6Si2 — CID 102041496

IUPACmethyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
SMILESCOCO[C@H]1CC[C@@H]2[C@H]3CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC)CC=C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C
InChIInChI=1S/C31H56O6Si2/c1-29(2,3)38(10,11)36-25-18-23-21(14-15-22(25)28(32)34-9)26(37-39(12,13)30(4,5)6)19-31(7)24(23)16-17-27(31)35-20-33-8/h14,23-24,26-27H,15-20H2,1-13H3/t23-,24+,26+,27-,31-/m0/s1
InChIKeyWRKGXJPJZFIESA-VQOCZXJYSA-N
MW580.96 g/mol
LogP7.97
Rot. Bonds8

About methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate

methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate (PubChem CID 102041496) has the molecular formula C31H56O6Si2 and a molecular weight of 580.96 g/mol. Its IUPAC name is methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
PubChem CID102041496
Molecular FormulaC31H56O6Si2
Molecular Weight580.96 g/mol
Exact Mass580.36
IUPAC Namemethyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
SMILESCOCO[C@H]1CC[C@@H]2[C@H]3CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC)CC=C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C
InChIInChI=1S/C31H56O6Si2/c1-29(2,3)38(10,11)36-25-18-23-21(14-15-22(25)28(32)34-9)26(37-39(12,13)30(4,5)6)19-31(7)24(23)16-17-27(31)35-20-33-8/h14,23-24,26-27H,15-20H2,1-13H3/t23-,24+,26+,27-,31-/m0/s1
InChIKeyWRKGXJPJZFIESA-VQOCZXJYSA-N
XLogP7.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.96
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate with MolForge

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Related Compounds

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CID 117070598

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate?
The IUPAC name of methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate (CID 102041496) is methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate.
What is the SMILES notation for methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate?
The canonical SMILES for methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate is COCO[C@H]1CC[C@@H]2[C@H]3CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC)CC=C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C.
What is the InChIKey of methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate?
The InChIKey is WRKGXJPJZFIESA-VQOCZXJYSA-N. The full InChI is InChI=1S/C31H56O6Si2/c1-29(2,3)38(10,11)36-25-18-23-21(14-15-22(25)28(32)34-9)26(37-39(12,13)30(4,5)6)19-31(7)24(23)16-17-27(31)35-20-33-8/h14,23-24,26-27H,15-20H2,1-13H3/t23-,24+,26+,27-,31-/m0/s1.
What are the key properties of methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate?
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate has a molecular weight of 580.96 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate is sourced from PubChem (CID 102041496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).