(6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one

C41H62O6Si — CID 72701100

IUPAC(6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C41H62O6Si/c1-10-11-14-19-33-30-34(45-40(6,7)44-33)27-26-32(42)25-24-31(2)38-37(46-41(8,9)47-38)28-29-43-48(39(3,4)5,35-20-15-12-16-21-35)36-22-17-13-18-23-36/h10,12-13,15-18,20-23,31,33-34,37-38H,1,11,14,19,24-30H2,2-9H3/t31-,33+,34+,37-,38-/m1/s1
InChIKeyNLSRQUIWVLMFRO-NJTFJNAVSA-N
MW679.03 g/mol
LogP8.51
Rot. Bonds17

About (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one

(6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one (PubChem CID 72701100) has the molecular formula C41H62O6Si and a molecular weight of 679.03 g/mol. Its IUPAC name is (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
PubChem CID72701100
Molecular FormulaC41H62O6Si
Molecular Weight679.03 g/mol
Exact Mass678.43
IUPAC Name(6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C41H62O6Si/c1-10-11-14-19-33-30-34(45-40(6,7)44-33)27-26-32(42)25-24-31(2)38-37(46-41(8,9)47-38)28-29-43-48(39(3,4)5,35-20-15-12-16-21-35)36-22-17-13-18-23-36/h10,12-13,15-18,20-23,31,33-34,37-38H,1,11,14,19,24-30H2,2-9H3/t31-,33+,34+,37-,38-/m1/s1
InChIKeyNLSRQUIWVLMFRO-NJTFJNAVSA-N
XLogP8.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.03
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one with MolForge

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Related Compounds

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10960866
(6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-undecyloxan-2-one
CID 11409860
(2R,3S)-4-[(2R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,3-dimethyloxan-2-yl]-2-methyl-3-triethylsilyloxybutanal
CID 16070251
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-yl}-acetaldehyde
CID 46844367
6-[2-(tert-Butyl-diphenyl-silanyloxy)-pentyl]-4-methyl-tetrahydro-pyran-2-one
CID 46844682
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
(2S)-5-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-1-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpentan-3-one
CID 101118185
(2S)-3-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-2-methylpropanal
CID 102089639
1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one
CID 134835889

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
The IUPAC name of (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one (CID 72701100) is (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one.
What is the SMILES notation for (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
The canonical SMILES for (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one is C=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
The InChIKey is NLSRQUIWVLMFRO-NJTFJNAVSA-N. The full InChI is InChI=1S/C41H62O6Si/c1-10-11-14-19-33-30-34(45-40(6,7)44-33)27-26-32(42)25-24-31(2)38-37(46-41(8,9)47-38)28-29-43-48(39(3,4)5,35-20-15-12-16-21-35)36-22-17-13-18-23-36/h10,12-13,15-18,20-23,31,33-34,37-38H,1,11,14,19,24-30H2,2-9H3/t31-,33+,34+,37-,38-/m1/s1.
What are the key properties of (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one?
(6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one has a molecular weight of 679.03 g/mol, XLogP of 8.51, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one is sourced from PubChem (CID 72701100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).