tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate

C23H42O5Si — CID 11037335

IUPACtert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H42O5Si/c1-22(2,3)28-21(25)15-26-10-9-16-11-17-13-20(24)19(18(17)12-16)14-27-29(7,8)23(4,5)6/h9,17-20,24H,10-15H2,1-8H3/b16-9+/t17-,18-,19+,20+/m0/s1
InChIKeyQNFHDIZFOTVZOV-UPKHZVLJSA-N
MW426.67 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate

tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate (PubChem CID 11037335) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
PubChem CID11037335
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Nametert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C23H42O5Si/c1-22(2,3)28-21(25)15-26-10-9-16-11-17-13-20(24)19(18(17)12-16)14-27-29(7,8)23(4,5)6/h9,17-20,24H,10-15H2,1-8H3/b16-9+/t17-,18-,19+,20+/m0/s1
InChIKeyQNFHDIZFOTVZOV-UPKHZVLJSA-N
XLogP4.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 101383700
(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
CID 57045340
tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 11092178
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 56595124
tert-butyl 2-(2-oxoethoxy)acetate
CID 170899308
ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
CID 67216895
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate
CID 58182411
tert-butyl 2-(cyclopentylmethoxy)acetate
CID 174164235
cis-(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethylcyclopentan-1-ol
CID 59483083
tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate
CID 174013569
tert-butyl N-[(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl]carbamate
CID 10936954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate (CID 11037335) is tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate is CC(C)(C)OC(=O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?
The InChIKey is QNFHDIZFOTVZOV-UPKHZVLJSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-22(2,3)28-21(25)15-26-10-9-16-11-17-13-20(24)19(18(17)12-16)14-27-29(7,8)23(4,5)6/h9,17-20,24H,10-15H2,1-8H3/b16-9+/t17-,18-,19+,20+/m0/s1.
What are the key properties of tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?
tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate has a molecular weight of 426.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate is sourced from PubChem (CID 11037335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).