prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate

C31H40O5Si — CID 101460434

IUPACprop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate
SMILESC=CCOC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOC)C[C@H]2CC=C[C@H]21
InChIInChI=1S/C31H40O5Si/c1-6-20-34-29(32)31(27-19-13-14-24(27)21-28(31)35-23-33-5)22-36-37(30(2,3)4,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h6-13,15-19,24,27-28H,1,14,20-23H2,2-5H3/t24-,27-,28+,31-/m1/s1
InChIKeyDWWBQAQNNDSKEH-UOCFAWRCSA-N
MW520.74 g/mol
LogP4.86
Rot. Bonds11

About prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate

prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate (PubChem CID 101460434) has the molecular formula C31H40O5Si and a molecular weight of 520.74 g/mol. Its IUPAC name is prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate
PubChem CID101460434
Molecular FormulaC31H40O5Si
Molecular Weight520.74 g/mol
Exact Mass520.26
IUPAC Nameprop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate
SMILESC=CCOC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOC)C[C@H]2CC=C[C@H]21
InChIInChI=1S/C31H40O5Si/c1-6-20-34-29(32)31(27-19-13-14-24(27)21-28(31)35-23-33-5)22-36-37(30(2,3)4,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h6-13,15-19,24,27-28H,1,14,20-23H2,2-5H3/t24-,27-,28+,31-/m1/s1
InChIKeyDWWBQAQNNDSKEH-UOCFAWRCSA-N
XLogP4.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 54.86
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'}

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Related Compounds

methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 102039676
prop-2-enyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxocyclohexane-1-carboxylate
CID 24827824
2-[(3aS,4S,6S,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-4-(methoxymethoxy)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-6-yl]acetaldehyde
CID 24767240
(1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)cyclohex-2-en-1-ol
CID 15981598
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
CID 59483090
(E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 160957767
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
prop-2-enyl 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]cycloprop-2-ene-1-carboxylate
CID 102171832
prop-2-enyl 2-acetyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
CID 58842048
methyl (1R,2R)-2-acetyloxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopent-3-ene-1-carboxylate
CID 67024439
tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate?
The IUPAC name of prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate (CID 101460434) is prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate?
The canonical SMILES for prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate is C=CCOC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOC)C[C@H]2CC=C[C@H]21.
What is the InChIKey of prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate?
The InChIKey is DWWBQAQNNDSKEH-UOCFAWRCSA-N. The full InChI is InChI=1S/C31H40O5Si/c1-6-20-34-29(32)31(27-19-13-14-24(27)21-28(31)35-23-33-5)22-36-37(30(2,3)4,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h6-13,15-19,24,27-28H,1,14,20-23H2,2-5H3/t24-,27-,28+,31-/m1/s1.
What are the key properties of prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate?
prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate has a molecular weight of 520.74 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate is sourced from PubChem (CID 101460434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).