1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one

C28H50O7Si — CID 10602205

IUPAC1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(CC)(CC)O2)[C@H]2OC(CC)(CC)O[C@H]21
InChIInChI=1S/C28H50O7Si/c1-11-16-17-19(29)21-24-25(34-28(14-4,15-5)33-24)23(31-21)22(35-36(9,10)26(6,7)8)20-18-30-27(12-2,13-3)32-20/h11,20-25H,1,12-18H2,2-10H3/t20-,21-,22-,23+,24+,25-/m1/s1
InChIKeyRURIIHSXDPWFLT-MBJZRRMBSA-N
MW526.79 g/mol
LogP5.91
Rot. Bonds12

About 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one

1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one (PubChem CID 10602205) has the molecular formula C28H50O7Si and a molecular weight of 526.79 g/mol. Its IUPAC name is 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one
PubChem CID10602205
Molecular FormulaC28H50O7Si
Molecular Weight526.79 g/mol
Exact Mass526.33
IUPAC Name1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(CC)(CC)O2)[C@H]2OC(CC)(CC)O[C@H]21
InChIInChI=1S/C28H50O7Si/c1-11-16-17-19(29)21-24-25(34-28(14-4,15-5)33-24)23(31-21)22(35-36(9,10)26(6,7)8)20-18-30-27(12-2,13-3)32-20/h11,20-25H,1,12-18H2,2-10H3/t20-,21-,22-,23+,24+,25-/m1/s1
InChIKeyRURIIHSXDPWFLT-MBJZRRMBSA-N
XLogP5.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one with MolForge

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Related Compounds

1-[(3aR,4S,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one
CID 10530161
(3aR,4R,6R,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10625965
(3aR,4R,6S,7aR)-6-but-3-enyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10839871
(3aR,4R,6S,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 11114097
1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
CID 11611003
(3aR,4S,6S,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 101066689
(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxolane-2-carbaldehyde
CID 101793806
1-[(4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 132609368

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one?
The IUPAC name of 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one (CID 10602205) is 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one is C=CCCC(=O)[C@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(CC)(CC)O2)[C@H]2OC(CC)(CC)O[C@H]21.
What is the InChIKey of 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one?
The InChIKey is RURIIHSXDPWFLT-MBJZRRMBSA-N. The full InChI is InChI=1S/C28H50O7Si/c1-11-16-17-19(29)21-24-25(34-28(14-4,15-5)33-24)23(31-21)22(35-36(9,10)26(6,7)8)20-18-30-27(12-2,13-3)32-20/h11,20-25H,1,12-18H2,2-10H3/t20-,21-,22-,23+,24+,25-/m1/s1.
What are the key properties of 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one?
1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one has a molecular weight of 526.79 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one is sourced from PubChem (CID 10602205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).