(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione

C35H54O5Si — CID 11296195

IUPAC(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H]2CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)c3cc4c(o3)=C(C)C(=O)C(=O)C=4[C@H](O2)[C@@H]1C
InChIInChI=1S/C35H54O5Si/c1-11-41(12-2,13-3)40-33-24(8)28-15-14-20(4)16-21(5)17-22(6)18-23(7)29-19-27-30(35(38-28)26(33)10)32(37)31(36)25(9)34(27)39-29/h16,19-20,22-24,26,28,33,35H,11-15,17-18H2,1-10H3/b21-16+/t20-,22+,23-,24-,26+,28+,33-,35+/m0/s1
InChIKeyQPSXOQPKBWKJBM-CQJBPLSGSA-N
MW582.90 g/mol
LogP7.08
Rot. Bonds5

About (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione

(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione (PubChem CID 11296195) has the molecular formula C35H54O5Si and a molecular weight of 582.90 g/mol. Its IUPAC name is (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione.

Molecular Properties

Compound Name(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
PubChem CID11296195
Molecular FormulaC35H54O5Si
Molecular Weight582.90 g/mol
Exact Mass582.37
IUPAC Name(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H]2CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)c3cc4c(o3)=C(C)C(=O)C(=O)C=4[C@H](O2)[C@@H]1C
InChIInChI=1S/C35H54O5Si/c1-11-41(12-2,13-3)40-33-24(8)28-15-14-20(4)16-21(5)17-22(6)18-23(7)29-19-27-30(35(38-28)26(33)10)32(37)31(36)25(9)34(27)39-29/h16,19-20,22-24,26,28,33,35H,11-15,17-18H2,1-10H3/b21-16+/t20-,22+,23-,24-,26+,28+,33-,35+/m0/s1
InChIKeyQPSXOQPKBWKJBM-CQJBPLSGSA-N
XLogP7.08
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione with MolForge

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Related Compounds

(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 11433508
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 46197942
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
CID 10984018
(1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
CID 46180096
3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhexan-2-yl]-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 49817883
(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
CID 175663391

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
The IUPAC name of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione (CID 11296195) is (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione.
What is the SMILES notation for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
The canonical SMILES for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H]2CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)c3cc4c(o3)=C(C)C(=O)C(=O)C=4[C@H](O2)[C@@H]1C.
What is the InChIKey of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
The InChIKey is QPSXOQPKBWKJBM-CQJBPLSGSA-N. The full InChI is InChI=1S/C35H54O5Si/c1-11-41(12-2,13-3)40-33-24(8)28-15-14-20(4)16-21(5)17-22(6)18-23(7)29-19-27-30(35(38-28)26(33)10)32(37)31(36)25(9)34(27)39-29/h16,19-20,22-24,26,28,33,35H,11-15,17-18H2,1-10H3/b21-16+/t20-,22+,23-,24-,26+,28+,33-,35+/m0/s1.
What are the key properties of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione has a molecular weight of 582.90 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione is sourced from PubChem (CID 11296195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).