(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one

C42H78O4Si2 — CID 90685144

IUPAC(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one
SMILESC=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)CC1CCCC1
InChIInChI=1S/C42H78O4Si2/c1-18-19-22-31(3)38(44)35(7)40(46-48(16,17)42(11,12)13)34(6)28-30(2)27-33(5)39(45-47(14,15)41(8,9)10)32(4)25-26-37(43)29-36-23-20-21-24-36/h18-19,22,25-27,31-36,38-40,44H,1,20-21,23-24,28-29H2,2-17H3/t31-,32-,33-,34-,35+,38-,39-,40+/m0/s1
InChIKeyUXTAIIPTZNPGGT-QKPGFNNCSA-N
MW703.25 g/mol
LogP12.09
Rot. Bonds19

About (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one

(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one (PubChem CID 90685144) has the molecular formula C42H78O4Si2 and a molecular weight of 703.25 g/mol. Its IUPAC name is (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one.

Molecular Properties

Compound Name(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one
PubChem CID90685144
Molecular FormulaC42H78O4Si2
Molecular Weight703.25 g/mol
Exact Mass702.54
IUPAC Name(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one
SMILESC=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)CC1CCCC1
InChIInChI=1S/C42H78O4Si2/c1-18-19-22-31(3)38(44)35(7)40(46-48(16,17)42(11,12)13)34(6)28-30(2)27-33(5)39(45-47(14,15)41(8,9)10)32(4)25-26-37(43)29-36-23-20-21-24-36/h18-19,22,25-27,31-36,38-40,44H,1,20-21,23-24,28-29H2,2-17H3/t31-,32-,33-,34-,35+,38-,39-,40+/m0/s1
InChIKeyUXTAIIPTZNPGGT-QKPGFNNCSA-N
XLogP12.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one?
The IUPAC name of (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one (CID 90685144) is (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one.
What is the SMILES notation for (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one?
The canonical SMILES for (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one is C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)CC1CCCC1.
What is the InChIKey of (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one?
The InChIKey is UXTAIIPTZNPGGT-QKPGFNNCSA-N. The full InChI is InChI=1S/C42H78O4Si2/c1-18-19-22-31(3)38(44)35(7)40(46-48(16,17)42(11,12)13)34(6)28-30(2)27-33(5)39(45-47(14,15)41(8,9)10)32(4)25-26-37(43)29-36-23-20-21-24-36/h18-19,22,25-27,31-36,38-40,44H,1,20-21,23-24,28-29H2,2-17H3/t31-,32-,33-,34-,35+,38-,39-,40+/m0/s1.
What are the key properties of (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one?
(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one has a molecular weight of 703.25 g/mol, XLogP of 12.09, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one is sourced from PubChem (CID 90685144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).