(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C32H60O5Si2 — CID 10674766

IUPAC(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC[C@H](/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-10-11-14-17-26(37-39(8,9)32(2,3)4)20-21-29(35-25-34-22-23-38(5,6)7)27-24-28(27)30-18-15-12-13-16-19-31(33)36-30/h12,15,20-21,26-30H,10-11,13-14,16-19,22-25H2,1-9H3/b15-12-,21-20+/t26-,27-,28-,29-,30+/m1/s1
InChIKeyLUEXZOAIOGEVJH-QKRPXHLJSA-N
MW581.00 g/mol
LogP8.89
Rot. Bonds16

About (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 10674766) has the molecular formula C32H60O5Si2 and a molecular weight of 581.00 g/mol. Its IUPAC name is (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID10674766
Molecular FormulaC32H60O5Si2
Molecular Weight581.00 g/mol
Exact Mass580.40
IUPAC Name(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC[C@H](/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-10-11-14-17-26(37-39(8,9)32(2,3)4)20-21-29(35-25-34-22-23-38(5,6)7)27-24-28(27)30-18-15-12-13-16-19-31(33)36-30/h12,15,20-21,26-30H,10-11,13-14,16-19,22-25H2,1-9H3/b15-12-,21-20+/t26-,27-,28-,29-,30+/m1/s1
InChIKeyLUEXZOAIOGEVJH-QKRPXHLJSA-N
XLogP8.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 10674766) is (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CCCCC[C@H](/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is LUEXZOAIOGEVJH-QKRPXHLJSA-N. The full InChI is InChI=1S/C32H60O5Si2/c1-10-11-14-17-26(37-39(8,9)32(2,3)4)20-21-29(35-25-34-22-23-38(5,6)7)27-24-28(27)30-18-15-12-13-16-19-31(33)36-30/h12,15,20-21,26-30H,10-11,13-14,16-19,22-25H2,1-9H3/b15-12-,21-20+/t26-,27-,28-,29-,30+/m1/s1.
What are the key properties of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 581.00 g/mol, XLogP of 8.89, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 10674766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).