(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

C43H64O5Si — CID 162065682

IUPAC(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
SMILESC.CC(CCC[C@H](C)C(O)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H60O5Si.CH4/c1-31(20-19-21-32(2)47-48(40(3,4)5,34-24-15-11-16-25-34)35-26-17-12-18-27-35)38(43)36(30-33-22-13-10-14-23-33)39(44)41(6,7)37-28-29-45-42(8,9)46-37;/h10-18,22-27,31-32,36-38,43H,19-21,28-30H2,1-9H3;1H4/t31-,32?,36+,37-,38?;/m0./s1
InChIKeyZAKQOXMIXSBYSF-UXNXXJLGSA-N
MW689.07 g/mol
LogP8.75
Rot. Bonds15

About (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

(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 (PubChem CID 162065682) has the molecular formula C43H64O5Si and a molecular weight of 689.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162065682
Molecular FormulaC43H64O5Si
Molecular Weight689.07 g/mol
Exact Mass688.45
IUPAC Name(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
SMILESC.CC(CCC[C@H](C)C(O)[C@@H](Cc1ccccc1)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H60O5Si.CH4/c1-31(20-19-21-32(2)47-48(40(3,4)5,34-24-15-11-16-25-34)35-26-17-12-18-27-35)38(43)36(30-33-22-13-10-14-23-33)39(44)41(6,7)37-28-29-45-42(8,9)46-37;/h10-18,22-27,31-32,36-38,43H,19-21,28-30H2,1-9H3;1H4/t31-,32?,36+,37-,38?;/m0./s1
InChIKeyZAKQOXMIXSBYSF-UXNXXJLGSA-N
XLogP8.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.07
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11642220
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-2-en-1-ol
CID 16754110
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(10R)-10-[tert-butyl(diphenyl)silyl]oxyundec-1-en-6-ol
CID 134834787
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
tert-butyl-[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-2-methylpentoxy]-diphenylsilane
CID 141485300
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CC(CCC[C@H](C)C(O)[C@@H](Cc1ccccc1)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)-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?
The InChIKey is ZAKQOXMIXSBYSF-UXNXXJLGSA-N. The full InChI is InChI=1S/C42H60O5Si.CH4/c1-31(20-19-21-32(2)47-48(40(3,4)5,34-24-15-11-16-25-34)35-26-17-12-18-27-35)38(43)36(30-33-22-13-10-14-23-33)39(44)41(6,7)37-28-29-45-42(8,9)46-37;/h10-18,22-27,31-32,36-38,43H,19-21,28-30H2,1-9H3;1H4/t31-,32?,36+,37-,38?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 689.07 g/mol, XLogP of 8.75, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162065682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).