(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione

C32H40O5Si — CID 135069458

IUPAC(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione
SMILESCCCCC/C=C/[C@@H]1OC(=O)[C@]23C[C@H](OC2=O)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]13
InChIInChI=1S/C32H40O5Si/c1-5-6-7-8-15-20-26-28-25(27-21-32(28,29(33)36-26)30(34)37-27)22-35-38(31(2,3)4,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-20,25-28H,5-8,21-22H2,1-4H3/b20-15+/t25-,26-,27-,28-,32+/m0/s1
InChIKeyMWZYLHBDCFMFLR-WYZGENKISA-N
MW532.75 g/mol
LogP5.17
Rot. Bonds10

About (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione

(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione (PubChem CID 135069458) has the molecular formula C32H40O5Si and a molecular weight of 532.75 g/mol. Its IUPAC name is (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione.

Molecular Properties

Compound Name(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione
PubChem CID135069458
Molecular FormulaC32H40O5Si
Molecular Weight532.75 g/mol
Exact Mass532.26
IUPAC Name(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione
SMILESCCCCC/C=C/[C@@H]1OC(=O)[C@]23C[C@H](OC2=O)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]13
InChIInChI=1S/C32H40O5Si/c1-5-6-7-8-15-20-26-28-25(27-21-32(28,29(33)36-26)30(34)37-27)22-35-38(31(2,3)4,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-20,25-28H,5-8,21-22H2,1-4H3/b20-15+/t25-,26-,27-,28-,32+/m0/s1
InChIKeyMWZYLHBDCFMFLR-WYZGENKISA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione with MolForge

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Related Compounds

methyl (3aR,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 24894963
methyl (1R,3aS,6aS)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 60153334
methyl (3aR,5R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409804
methyl (1S,3aS,5S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(E)-hept-1-enyl]-5-hydroxy-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409805
methyl (1R,4S,7S,9S,10R)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-4-carboxylate
CID 135068538
ethyl (3aR,5S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-1-oxo-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
CID 135069456
(1S,2S,5S,6R,9S,10R,12S)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-5,12-dimethyl-3,7-dioxatricyclo[7.3.0.02,6]dodecane-4,11-dione
CID 139255283
(3aR,4S,6aS)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 173345544
(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
CID 173358995
(3aS,4R,5S,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 173516758
trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 10529296
[(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate
CID 10626409

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione?
The IUPAC name of (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione (CID 135069458) is (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione.
What is the SMILES notation for (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione?
The canonical SMILES for (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione is CCCCC/C=C/[C@@H]1OC(=O)[C@]23C[C@H](OC2=O)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]13.
What is the InChIKey of (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione?
The InChIKey is MWZYLHBDCFMFLR-WYZGENKISA-N. The full InChI is InChI=1S/C32H40O5Si/c1-5-6-7-8-15-20-26-28-25(27-21-32(28,29(33)36-26)30(34)37-27)22-35-38(31(2,3)4,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-20,25-28H,5-8,21-22H2,1-4H3/b20-15+/t25-,26-,27-,28-,32+/m0/s1.
What are the key properties of (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione?
(1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione has a molecular weight of 532.75 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,7S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-hept-1-enyl]-3,8-dioxatricyclo[5.2.1.01,5]decane-2,9-dione is sourced from PubChem (CID 135069458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).