(E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid

C26H48O6Si — CID 23253345

IUPAC(E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C26H48O6Si/c1-13-21-26(10,32-25(8,9)30-21)15-14-20(27)17(2)16-18(3)22(19(4)23(28)29)31-33(11,12)24(5,6)7/h14-15,17-19,21-22H,13,16H2,1-12H3,(H,28,29)/b15-14+/t17-,18-,19+,21+,22-,26-/m0/s1
InChIKeyULTLMPCWTYDDAU-HHPVKJRBSA-N
MW484.75 g/mol
LogP6.21
Rot. Bonds11

About (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid

(E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid (PubChem CID 23253345) has the molecular formula C26H48O6Si and a molecular weight of 484.75 g/mol. Its IUPAC name is (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid.

Molecular Properties

Compound Name(E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid
PubChem CID23253345
Molecular FormulaC26H48O6Si
Molecular Weight484.75 g/mol
Exact Mass484.32
IUPAC Name(E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C26H48O6Si/c1-13-21-26(10,32-25(8,9)30-21)15-14-20(27)17(2)16-18(3)22(19(4)23(28)29)31-33(11,12)24(5,6)7/h14-15,17-19,21-22H,13,16H2,1-12H3,(H,28,29)/b15-14+/t17-,18-,19+,21+,22-,26-/m0/s1
InChIKeyULTLMPCWTYDDAU-HHPVKJRBSA-N
XLogP6.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid?
The IUPAC name of (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid (CID 23253345) is (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid.
What is the SMILES notation for (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid?
The canonical SMILES for (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid is CC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid?
The InChIKey is ULTLMPCWTYDDAU-HHPVKJRBSA-N. The full InChI is InChI=1S/C26H48O6Si/c1-13-21-26(10,32-25(8,9)30-21)15-14-20(27)17(2)16-18(3)22(19(4)23(28)29)31-33(11,12)24(5,6)7/h14-15,17-19,21-22H,13,16H2,1-12H3,(H,28,29)/b15-14+/t17-,18-,19+,21+,22-,26-/m0/s1.
What are the key properties of (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid?
(E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid has a molecular weight of 484.75 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoic acid is sourced from PubChem (CID 23253345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).