(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one

C42H78O4Si2 — CID 91230722

IUPAC(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one
SMILESC=CC=C[C@H](C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=CCC(=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/h18-19,22,25,27,31,33-36,38-40,44H,1,20-21,23-24,26,28-29H2,2-17H3/t31-,33-,34?,35?,38?,39-,40?/m0/s1
InChIKeyFJRCZPYQFRXUTA-LYOPZIFPSA-N
MW703.25 g/mol
LogP12.24
Rot. Bonds19

About (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one

(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one (PubChem CID 91230722) has the molecular formula C42H78O4Si2 and a molecular weight of 703.25 g/mol. Its IUPAC name is (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one.

Molecular Properties

Compound Name(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one
PubChem CID91230722
Molecular FormulaC42H78O4Si2
Molecular Weight703.25 g/mol
Exact Mass702.54
IUPAC Name(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one
SMILESC=CC=C[C@H](C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=CCC(=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/h18-19,22,25,27,31,33-36,38-40,44H,1,20-21,23-24,26,28-29H2,2-17H3/t31-,33-,34?,35?,38?,39-,40?/m0/s1
InChIKeyFJRCZPYQFRXUTA-LYOPZIFPSA-N
XLogP12.24
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 ≤ 512.24
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': 'polyene', 'substructure': 'N/A'}

Analyze (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one with MolForge

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Related Compounds

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[(1,1-dimethylethyl) dimethylsilyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethyl-5,13,15-hexadecatrienal
CID 86760454
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one
CID 134940134
(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one
CID 135018419
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019853
2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019914
(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one
CID 139252531
7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid
CID 18395455
7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]-2-methylheptanoic acid
CID 18395495
7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]-2-methylheptanoic acid
CID 57317322
(3Z,5S,6S,7S,8Z,15S,16Z)-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 58822531

Frequently Asked Questions

What is the IUPAC name of (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one?
The IUPAC name of (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one (CID 91230722) is (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one.
What is the SMILES notation for (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one?
The canonical SMILES for (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one is C=CC=C[C@H](C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=CCC(=O)CC1CCCC1.
What is the InChIKey of (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one?
The InChIKey is FJRCZPYQFRXUTA-LYOPZIFPSA-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/h18-19,22,25,27,31,33-36,38-40,44H,1,20-21,23-24,26,28-29H2,2-17H3/t31-,33-,34?,35?,38?,39-,40?/m0/s1.
What are the key properties of (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one?
(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one has a molecular weight of 703.25 g/mol, XLogP of 12.24, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one is sourced from PubChem (CID 91230722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).