(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione

C39H62O6SSi — CID 23231348

IUPAC(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione
SMILESC/C1=C/C[C@H](/C(C)=C/c2csc(C)c2)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](OC2CCCCO2)/C(C)=C/CC1
InChIInChI=1S/C39H62O6SSi/c1-26-16-15-17-27(2)36(44-35-18-13-14-21-42-35)30(5)37(41)39(9,10)33(45-47(11,12)38(6,7)8)24-34(40)43-32(20-19-26)28(3)22-31-23-29(4)46-25-31/h17,19,22-23,25,30,32-33,35-36H,13-16,18,20-21,24H2,1-12H3/b26-19-,27-17+,28-22+/t30-,32-,33+,35?,36+/m1/s1
InChIKeyXMUNBVAVTOYWDK-BXSYVYNWSA-N
MW687.07 g/mol
LogP10.37
Rot. Bonds6

About (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione

(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione (PubChem CID 23231348) has the molecular formula C39H62O6SSi and a molecular weight of 687.07 g/mol. Its IUPAC name is (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione
PubChem CID23231348
Molecular FormulaC39H62O6SSi
Molecular Weight687.07 g/mol
Exact Mass686.40
IUPAC Name(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione
SMILESC/C1=C/C[C@H](/C(C)=C/c2csc(C)c2)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](OC2CCCCO2)/C(C)=C/CC1
InChIInChI=1S/C39H62O6SSi/c1-26-16-15-17-27(2)36(44-35-18-13-14-21-42-35)30(5)37(41)39(9,10)33(45-47(11,12)38(6,7)8)24-34(40)43-32(20-19-26)28(3)22-31-23-29(4)46-25-31/h17,19,22-23,25,30,32-33,35-36H,13-16,18,20-21,24H2,1-12H3/b26-19-,27-17+,28-22+/t30-,32-,33+,35?,36+/m1/s1
InChIKeyXMUNBVAVTOYWDK-BXSYVYNWSA-N
XLogP10.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.07
LogP ≤ 510.37
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'}

Analyze (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione (CID 23231348) is (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione is C/C1=C/C[C@H](/C(C)=C/c2csc(C)c2)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](OC2CCCCO2)/C(C)=C/CC1.
What is the InChIKey of (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione?
The InChIKey is XMUNBVAVTOYWDK-BXSYVYNWSA-N. The full InChI is InChI=1S/C39H62O6SSi/c1-26-16-15-17-27(2)36(44-35-18-13-14-21-42-35)30(5)37(41)39(9,10)33(45-47(11,12)38(6,7)8)24-34(40)43-32(20-19-26)28(3)22-31-23-29(4)46-25-31/h17,19,22-23,25,30,32-33,35-36H,13-16,18,20-21,24H2,1-12H3/b26-19-,27-17+,28-22+/t30-,32-,33+,35?,36+/m1/s1.
What are the key properties of (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione?
(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione has a molecular weight of 687.07 g/mol, XLogP of 10.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione is sourced from PubChem (CID 23231348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).