ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

C21H40O5Si — CID 11732131

IUPACethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](OCOC)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C21H40O5Si/c1-8-24-19(22)21-11-9-17(25-15-23-5)13-16(21)14-18(10-12-21)26-27(6,7)20(2,3)4/h16-18H,8-15H2,1-7H3/t16-,17+,18-,21+/m0/s1
InChIKeyXNYHOODZXCXDQS-TWFHAPMSSA-N
MW400.63 g/mol
LogP4.90
Rot. Bonds7

About ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 11732131) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID11732131
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Nameethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](OCOC)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C21H40O5Si/c1-8-24-19(22)21-11-9-17(25-15-23-5)13-16(21)14-18(10-12-21)26-27(6,7)20(2,3)4/h16-18H,8-15H2,1-7H3/t16-,17+,18-,21+/m0/s1
InChIKeyXNYHOODZXCXDQS-TWFHAPMSSA-N
XLogP4.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.90
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'}

Analyze ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2E)-2-hydroxyiminopropyl]cyclohexane-1-carboxylate
CID 154024065
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
3-[tert-butyl(dimethyl)silyl]oxycyclobutane-1-carboxamide;ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclobutane-1-carboxylate
CID 158231252
[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)cyclohexyl]carbamic acid
CID 174057960
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 11732131) is ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is CCOC(=O)[C@@]12CC[C@@H](OCOC)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is XNYHOODZXCXDQS-TWFHAPMSSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-8-24-19(22)21-11-9-17(25-15-23-5)13-16(21)14-18(10-12-21)26-27(6,7)20(2,3)4/h16-18H,8-15H2,1-7H3/t16-,17+,18-,21+/m0/s1.
What are the key properties of ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 400.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11732131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).