(1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol

C31H56O5Si — CID 11813506

IUPAC(1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESC=CC(CC1=C(C)[C@@H](O)C[C@@H]([C@H](O)/C=C/C(=C)O[Si](C(C)C)(C(C)C)C(C)C)C1(C)C)OCC(C)OC
InChIInChI=1S/C31H56O5Si/c1-14-26(35-19-24(9)34-13)17-27-25(10)30(33)18-28(31(27,11)12)29(32)16-15-23(8)36-37(20(2)3,21(4)5)22(6)7/h14-16,20-22,24,26,28-30,32-33H,1,8,17-19H2,2-7,9-13H3/b16-15+/t24?,26?,28-,29+,30-/m0/s1
InChIKeyTXPAFEGPUGKDLX-YLTLGIQHSA-N
MW536.87 g/mol
LogP7.33
Rot. Bonds15

About (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol

(1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 11813506) has the molecular formula C31H56O5Si and a molecular weight of 536.87 g/mol. Its IUPAC name is (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID11813506
Molecular FormulaC31H56O5Si
Molecular Weight536.87 g/mol
Exact Mass536.39
IUPAC Name(1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESC=CC(CC1=C(C)[C@@H](O)C[C@@H]([C@H](O)/C=C/C(=C)O[Si](C(C)C)(C(C)C)C(C)C)C1(C)C)OCC(C)OC
InChIInChI=1S/C31H56O5Si/c1-14-26(35-19-24(9)34-13)17-27-25(10)30(33)18-28(31(27,11)12)29(32)16-15-23(8)36-37(20(2)3,21(4)5)22(6)7/h14-16,20-22,24,26,28-30,32-33H,1,8,17-19H2,2-7,9-13H3/b16-15+/t24?,26?,28-,29+,30-/m0/s1
InChIKeyTXPAFEGPUGKDLX-YLTLGIQHSA-N
XLogP7.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 11813506) is (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol is C=CC(CC1=C(C)[C@@H](O)C[C@@H]([C@H](O)/C=C/C(=C)O[Si](C(C)C)(C(C)C)C(C)C)C1(C)C)OCC(C)OC.
What is the InChIKey of (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is TXPAFEGPUGKDLX-YLTLGIQHSA-N. The full InChI is InChI=1S/C31H56O5Si/c1-14-26(35-19-24(9)34-13)17-27-25(10)30(33)18-28(31(27,11)12)29(32)16-15-23(8)36-37(20(2)3,21(4)5)22(6)7/h14-16,20-22,24,26,28-30,32-33H,1,8,17-19H2,2-7,9-13H3/b16-15+/t24?,26?,28-,29+,30-/m0/s1.
What are the key properties of (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
(1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 536.87 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[(1R,2E)-1-hydroxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-3-[2-(2-methoxypropoxy)but-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 11813506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).