(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one

C33H48O5Si — CID 12049768

IUPAC(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one
SMILESC=CCC[C@@H](CC(=O)CC(O)CCC[C@@H]1COC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H48O5Si/c1-7-8-17-28(24-27(35)23-26(34)16-15-18-29-25-36-33(5,6)37-29)38-39(32(2,3)4,30-19-11-9-12-20-30)31-21-13-10-14-22-31/h7,9-14,19-22,26,28-29,34H,1,8,15-18,23-25H2,2-6H3/t26?,28-,29+/m0/s1
InChIKeyVMINUYQNXHNLLU-GXRAEGJDSA-N
MW552.83 g/mol
LogP5.93
Rot. Bonds15

About (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one

(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one (PubChem CID 12049768) has the molecular formula C33H48O5Si and a molecular weight of 552.83 g/mol. Its IUPAC name is (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one.

Molecular Properties

Compound Name(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one
PubChem CID12049768
Molecular FormulaC33H48O5Si
Molecular Weight552.83 g/mol
Exact Mass552.33
IUPAC Name(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one
SMILESC=CCC[C@@H](CC(=O)CC(O)CCC[C@@H]1COC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H48O5Si/c1-7-8-17-28(24-27(35)23-26(34)16-15-18-29-25-36-33(5,6)37-29)38-39(32(2,3)4,30-19-11-9-12-20-30)31-21-13-10-14-22-31/h7,9-14,19-22,26,28-29,34H,1,8,15-18,23-25H2,2-6H3/t26?,28-,29+/m0/s1
InChIKeyVMINUYQNXHNLLU-GXRAEGJDSA-N
XLogP5.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one?
The IUPAC name of (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one (CID 12049768) is (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one.
What is the SMILES notation for (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one?
The canonical SMILES for (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one is C=CCC[C@@H](CC(=O)CC(O)CCC[C@@H]1COC(C)(C)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one?
The InChIKey is VMINUYQNXHNLLU-GXRAEGJDSA-N. The full InChI is InChI=1S/C33H48O5Si/c1-7-8-17-28(24-27(35)23-26(34)16-15-18-29-25-36-33(5,6)37-29)38-39(32(2,3)4,30-19-11-9-12-20-30)31-21-13-10-14-22-31/h7,9-14,19-22,26,28-29,34H,1,8,15-18,23-25H2,2-6H3/t26?,28-,29+/m0/s1.
What are the key properties of (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one?
(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one has a molecular weight of 552.83 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one is sourced from PubChem (CID 12049768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).