(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid

C32H62O6Si2 — CID 15602515

IUPAC(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid
SMILESCC[C@@H](O)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C32H62O6Si2/c1-17-26(33)22(3)20-23(4)28(37-39(13,14)31(7,8)9)21(2)18-19-27(34)24(5)29(25(6)30(35)36)38-40(15,16)32(10,11)12/h18-21,23-26,28-29,33H,17H2,1-16H3,(H,35,36)/b19-18+,22-20+/t21-,23-,24-,25-,26-,28+,29+/m1/s1
InChIKeyBARLBMUQXUHRKV-QUBMJRAXSA-N
MW599.01 g/mol
LogP8.24
Rot. Bonds15

About (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid

(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid (PubChem CID 15602515) has the molecular formula C32H62O6Si2 and a molecular weight of 599.01 g/mol. Its IUPAC name is (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid.

Molecular Properties

Compound Name(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid
PubChem CID15602515
Molecular FormulaC32H62O6Si2
Molecular Weight599.01 g/mol
Exact Mass598.41
IUPAC Name(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid
SMILESCC[C@@H](O)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C32H62O6Si2/c1-17-26(33)22(3)20-23(4)28(37-39(13,14)31(7,8)9)21(2)18-19-27(34)24(5)29(25(6)30(35)36)38-40(15,16)32(10,11)12/h18-21,23-26,28-29,33H,17H2,1-16H3,(H,35,36)/b19-18+,22-20+/t21-,23-,24-,25-,26-,28+,29+/m1/s1
InChIKeyBARLBMUQXUHRKV-QUBMJRAXSA-N
XLogP8.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid with MolForge

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Related Compounds

(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
CID 15602517
(2S,4R,6E,8E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4,8,10-trimethyl-5-oxotrideca-6,8-dienoic acid
CID 178250633
(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoic acid
CID 11228342
tri(propan-2-yl)silyl (2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13,19-tris[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxohexacosa-2,4,10,23,25-pentaenoate
CID 11240169
(2Z,4E,6R,7S,10Z,12S,13R,14S,16S,19R,20R,21S,22S,23Z)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,16,20,22-hexamethyl-9-oxo-19-tri(propan-2-yl)silyloxyhexacosa-2,4,10,23,25-pentaenoic acid
CID 71762813
methyl (Z,2R,3S,4R,7R,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate
CID 102370323
methyl (Z,2R,3S,4R,7S,10S,11S,12S,13S)-3,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,10,12-tetramethyl-5-oxotetradec-8-enoate
CID 102370325

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid?
The IUPAC name of (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid (CID 15602515) is (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid.
What is the SMILES notation for (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid?
The canonical SMILES for (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid is CC[C@@H](O)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid?
The InChIKey is BARLBMUQXUHRKV-QUBMJRAXSA-N. The full InChI is InChI=1S/C32H62O6Si2/c1-17-26(33)22(3)20-23(4)28(37-39(13,14)31(7,8)9)21(2)18-19-27(34)24(5)29(25(6)30(35)36)38-40(15,16)32(10,11)12/h18-21,23-26,28-29,33H,17H2,1-16H3,(H,35,36)/b19-18+,22-20+/t21-,23-,24-,25-,26-,28+,29+/m1/s1.
What are the key properties of (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid?
(2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid has a molecular weight of 599.01 g/mol, XLogP of 8.24, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6E,8R,9S,10R,11E,13R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-2,4,8,10,12-pentamethyl-5-oxopentadeca-6,11-dienoic acid is sourced from PubChem (CID 15602515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).