(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid

C30H60O5Si2 — CID 11060734

IUPAC(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
SMILESC=C(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si2/c1-21(2)18-17-19-22(3)26(35-37(15,16)29(8,9)10)23(4)27(33)30(11,12)24(20-25(31)32)34-36(13,14)28(5,6)7/h22-24,26H,1,17-20H2,2-16H3,(H,31,32)/t22-,23+,24-,26-/m0/s1
InChIKeyPROFSPQPRKFWBR-UHCVVMIDSA-N
MW556.98 g/mol
LogP8.86
Rot. Bonds15

About (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid (PubChem CID 11060734) has the molecular formula C30H60O5Si2 and a molecular weight of 556.98 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
PubChem CID11060734
Molecular FormulaC30H60O5Si2
Molecular Weight556.98 g/mol
Exact Mass556.40
IUPAC Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
SMILESC=C(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si2/c1-21(2)18-17-19-22(3)26(35-37(15,16)29(8,9)10)23(4)27(33)30(11,12)24(20-25(31)32)34-36(13,14)28(5,6)7/h22-24,26H,1,17-20H2,2-16H3,(H,31,32)/t22-,23+,24-,26-/m0/s1
InChIKeyPROFSPQPRKFWBR-UHCVVMIDSA-N
XLogP8.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 58.86
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid (CID 11060734) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid is C=C(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
The InChIKey is PROFSPQPRKFWBR-UHCVVMIDSA-N. The full InChI is InChI=1S/C30H60O5Si2/c1-21(2)18-17-19-22(3)26(35-37(15,16)29(8,9)10)23(4)27(33)30(11,12)24(20-25(31)32)34-36(13,14)28(5,6)7/h22-24,26H,1,17-20H2,2-16H3,(H,31,32)/t22-,23+,24-,26-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid has a molecular weight of 556.98 g/mol, XLogP of 8.86, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 11060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).