(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one

C37H74O3Si2 — CID 10675392

IUPAC(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one
SMILESC=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC=C(C)C
InChIInChI=1S/C37H74O3Si2/c1-18-29(4)22-27-34(39-41(14,15)36(8,9)10)30(5)23-25-33(38)26-24-32(7)35(31(6)21-19-20-28(2)3)40-42(16,17)37(11,12)13/h18,20,29-32,34-35H,1,19,21-27H2,2-17H3/t29-,30-,31-,32+,34+,35+/m1/s1
InChIKeyCHGQTGSHXZEZTG-YWBDRHNXSA-N
MW623.17 g/mol
LogP12.15
Rot. Bonds20

About (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one

(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one (PubChem CID 10675392) has the molecular formula C37H74O3Si2 and a molecular weight of 623.17 g/mol. Its IUPAC name is (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one.

Molecular Properties

Compound Name(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one
PubChem CID10675392
Molecular FormulaC37H74O3Si2
Molecular Weight623.17 g/mol
Exact Mass622.52
IUPAC Name(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one
SMILESC=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC=C(C)C
InChIInChI=1S/C37H74O3Si2/c1-18-29(4)22-27-34(39-41(14,15)36(8,9)10)30(5)23-25-33(38)26-24-32(7)35(31(6)21-19-20-28(2)3)40-42(16,17)37(11,12)13/h18,20,29-32,34-35H,1,19,21-27H2,2-17H3/t29-,30-,31-,32+,34+,35+/m1/s1
InChIKeyCHGQTGSHXZEZTG-YWBDRHNXSA-N
XLogP12.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.17
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one with MolForge

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Related Compounds

1-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]propan-2-one
CID 11301783
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyldec-8-en-2-one
CID 11313407
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
CID 25108383
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
2-[(E,2S,3R)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 44516375
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
2-[(E,2R,3S)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 135019356

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one?
The IUPAC name of (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one (CID 10675392) is (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one.
What is the SMILES notation for (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one?
The canonical SMILES for (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one is C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC=C(C)C.
What is the InChIKey of (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one?
The InChIKey is CHGQTGSHXZEZTG-YWBDRHNXSA-N. The full InChI is InChI=1S/C37H74O3Si2/c1-18-29(4)22-27-34(39-41(14,15)36(8,9)10)30(5)23-25-33(38)26-24-32(7)35(31(6)21-19-20-28(2)3)40-42(16,17)37(11,12)13/h18,20,29-32,34-35H,1,19,21-27H2,2-17H3/t29-,30-,31-,32+,34+,35+/m1/s1.
What are the key properties of (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one?
(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one has a molecular weight of 623.17 g/mol, XLogP of 12.15, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one is sourced from PubChem (CID 10675392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).