(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

C35H58O4Si — CID 101187369

IUPAC(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C35H58O4Si/c1-13-27(5)34(39-40(11,12)35(8,9)10)29(7)33(37)28(6)23-25(3)17-15-18-26(4)24-30(14-2)21-22-31-19-16-20-32(36)38-31/h15-17,20-24,26-29,31,34H,13-14,18-19H2,1-12H3/b17-15+,22-21+,25-23+,30-24-/t26-,27+,28-,29-,31-,34-/m1/s1
InChIKeyLVEAJNNQAIIGOO-JZNAVGIGSA-N
MW570.93 g/mol
LogP9.56
Rot. Bonds15

About (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 101187369) has the molecular formula C35H58O4Si and a molecular weight of 570.93 g/mol. Its IUPAC name is (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID101187369
Molecular FormulaC35H58O4Si
Molecular Weight570.93 g/mol
Exact Mass570.41
IUPAC Name(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C35H58O4Si/c1-13-27(5)34(39-40(11,12)35(8,9)10)29(7)33(37)28(6)23-25(3)17-15-18-26(4)24-30(14-2)21-22-31-19-16-20-32(36)38-31/h15-17,20-24,26-29,31,34H,13-14,18-19H2,1-12H3/b17-15+,22-21+,25-23+,30-24-/t26-,27+,28-,29-,31-,34-/m1/s1
InChIKeyLVEAJNNQAIIGOO-JZNAVGIGSA-N
XLogP9.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.93
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (CID 101187369) is (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is LVEAJNNQAIIGOO-JZNAVGIGSA-N. The full InChI is InChI=1S/C35H58O4Si/c1-13-27(5)34(39-40(11,12)35(8,9)10)29(7)33(37)28(6)23-25(3)17-15-18-26(4)24-30(14-2)21-22-31-19-16-20-32(36)38-31/h15-17,20-24,26-29,31,34H,13-14,18-19H2,1-12H3/b17-15+,22-21+,25-23+,30-24-/t26-,27+,28-,29-,31-,34-/m1/s1.
What are the key properties of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 570.93 g/mol, XLogP of 9.56, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 101187369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).