(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one

C46H66O7Si — CID 14262213

IUPAC(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
SMILESCO[C@H]1O[C@H](C(=O)C[C@@H](C)C/C(C)=C/C(COCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C46H66O7Si/c1-34(25-35(2)27-41(47)44-42(28-36(3)45(48-7)52-44)53-54(8,9)46(4,5)6)26-40(32-49-29-37-19-13-10-14-20-37)43(51-31-39-23-17-12-18-24-39)33-50-30-38-21-15-11-16-22-38/h10-24,26,35-36,40,42-45H,25,27-33H2,1-9H3/b34-26+/t35-,36+,40?,42-,43+,44+,45-/m0/s1
InChIKeyBFCVTXUPHYNGJD-UNFRNVJTSA-N
MW759.11 g/mol
LogP10.34
Rot. Bonds21

About (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one

(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one (PubChem CID 14262213) has the molecular formula C46H66O7Si and a molecular weight of 759.11 g/mol. Its IUPAC name is (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one.

Molecular Properties

Compound Name(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
PubChem CID14262213
Molecular FormulaC46H66O7Si
Molecular Weight759.11 g/mol
Exact Mass758.46
IUPAC Name(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
SMILESCO[C@H]1O[C@H](C(=O)C[C@@H](C)C/C(C)=C/C(COCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C46H66O7Si/c1-34(25-35(2)27-41(47)44-42(28-36(3)45(48-7)52-44)53-54(8,9)46(4,5)6)26-40(32-49-29-37-19-13-10-14-20-37)43(51-31-39-23-17-12-18-24-39)33-50-30-38-21-15-11-16-22-38/h10-24,26,35-36,40,42-45H,25,27-33H2,1-9H3/b34-26+/t35-,36+,40?,42-,43+,44+,45-/m0/s1
InChIKeyBFCVTXUPHYNGJD-UNFRNVJTSA-N
XLogP10.34
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.11
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?
The IUPAC name of (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one (CID 14262213) is (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one.
What is the SMILES notation for (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?
The canonical SMILES for (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one is CO[C@H]1O[C@H](C(=O)C[C@@H](C)C/C(C)=C/C(COCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C.
What is the InChIKey of (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?
The InChIKey is BFCVTXUPHYNGJD-UNFRNVJTSA-N. The full InChI is InChI=1S/C46H66O7Si/c1-34(25-35(2)27-41(47)44-42(28-36(3)45(48-7)52-44)53-54(8,9)46(4,5)6)26-40(32-49-29-37-19-13-10-14-20-37)43(51-31-39-23-17-12-18-24-39)33-50-30-38-21-15-11-16-22-38/h10-24,26,35-36,40,42-45H,25,27-33H2,1-9H3/b34-26+/t35-,36+,40?,42-,43+,44+,45-/m0/s1.
What are the key properties of (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?
(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one has a molecular weight of 759.11 g/mol, XLogP of 10.34, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one is sourced from PubChem (CID 14262213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).