(4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one

C45H74O6Si2 — CID 71192174

IUPAC(4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one
SMILESCC(CCC[C@H](C)C(OC1CCCCO1)[C@@H](CC[Si](C)(C)C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H74O6Si2/c1-34(22-21-23-35(2)51-53(43(3,4)5,36-24-15-13-16-25-36)37-26-17-14-18-27-37)41(49-40-28-19-20-31-47-40)38(30-33-52(10,11)12)42(46)44(6,7)39-29-32-48-45(8,9)50-39/h13-18,24-27,34-35,38-41H,19-23,28-33H2,1-12H3/t34-,35?,38+,39-,40?,41?/m0/s1
InChIKeyHHZNFPRQTROREF-QTZQLKQGSA-N
MW767.25 g/mol
LogP10.15
Rot. Bonds18

About (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one

(4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one (PubChem CID 71192174) has the molecular formula C45H74O6Si2 and a molecular weight of 767.25 g/mol. Its IUPAC name is (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one.

Molecular Properties

Compound Name(4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one
PubChem CID71192174
Molecular FormulaC45H74O6Si2
Molecular Weight767.25 g/mol
Exact Mass766.50
IUPAC Name(4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one
SMILESCC(CCC[C@H](C)C(OC1CCCCO1)[C@@H](CC[Si](C)(C)C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H74O6Si2/c1-34(22-21-23-35(2)51-53(43(3,4)5,36-24-15-13-16-25-36)37-26-17-14-18-27-37)41(49-40-28-19-20-31-47-40)38(30-33-52(10,11)12)42(46)44(6,7)39-29-32-48-45(8,9)50-39/h13-18,24-27,34-35,38-41H,19-23,28-33H2,1-12H3/t34-,35?,38+,39-,40?,41?/m0/s1
InChIKeyHHZNFPRQTROREF-QTZQLKQGSA-N
XLogP10.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.25
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one with MolForge

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Related Compounds

(4R,6S)-4-benzyl-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethylundecan-3-one;methane
CID 162065682
methyl (2S,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methyl-3-(oxan-2-yloxy)pentanoate
CID 100984372
tert-butyl-[(Z)-1-(oxan-2-yloxy)-8-trimethylsilyloct-5-en-4-yl]oxy-diphenylsilane
CID 10602504
5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-3-(oxan-2-yloxy)pentan-1-ol
CID 22244455
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
(2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-3-(oxan-2-yloxy)pent-4-en-1-ol
CID 10972716
ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11642220
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one?
The IUPAC name of (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one (CID 71192174) is (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one.
What is the SMILES notation for (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one?
The canonical SMILES for (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one is CC(CCC[C@H](C)C(OC1CCCCO1)[C@@H](CC[Si](C)(C)C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one?
The InChIKey is HHZNFPRQTROREF-QTZQLKQGSA-N. The full InChI is InChI=1S/C45H74O6Si2/c1-34(22-21-23-35(2)51-53(43(3,4)5,36-24-15-13-16-25-36)37-26-17-14-18-27-37)41(49-40-28-19-20-31-47-40)38(30-33-52(10,11)12)42(46)44(6,7)39-29-32-48-45(8,9)50-39/h13-18,24-27,34-35,38-41H,19-23,28-33H2,1-12H3/t34-,35?,38+,39-,40?,41?/m0/s1.
What are the key properties of (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one?
(4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one has a molecular weight of 767.25 g/mol, XLogP of 10.15, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2,6-dimethyl-5-(oxan-2-yloxy)-4-(2-trimethylsilylethyl)undecan-3-one is sourced from PubChem (CID 71192174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).