[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate

C30H54O4Si — CID 11038486

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(OC/C=C\CO[Si](C(C)C)(C(C)C)C(C)C)C1=CCCC1
InChIInChI=1S/C30H54O4Si/c1-21(2)27-17-16-25(9)20-28(27)34-30(31)29(26-14-10-11-15-26)32-18-12-13-19-33-35(22(3)4,23(5)6)24(7)8/h12-14,21-25,27-29H,10-11,15-20H2,1-9H3/b13-12-/t25-,27+,28-,29?/m1/s1
InChIKeyHWOUVJIZQATRQU-FIKDOTEZSA-N
MW506.84 g/mol
LogP8.23
Rot. Bonds13

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate (PubChem CID 11038486) has the molecular formula C30H54O4Si and a molecular weight of 506.84 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate
PubChem CID11038486
Molecular FormulaC30H54O4Si
Molecular Weight506.84 g/mol
Exact Mass506.38
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(OC/C=C\CO[Si](C(C)C)(C(C)C)C(C)C)C1=CCCC1
InChIInChI=1S/C30H54O4Si/c1-21(2)27-17-16-25(9)20-28(27)34-30(31)29(26-14-10-11-15-26)32-18-12-13-19-33-35(22(3)4,23(5)6)24(7)8/h12-14,21-25,27-29H,10-11,15-20H2,1-9H3/b13-12-/t25-,27+,28-,29?/m1/s1
InChIKeyHWOUVJIZQATRQU-FIKDOTEZSA-N
XLogP8.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-hex-2-enoxy]acetate
CID 10594844
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(E)-hex-2-enoxy]acetate
CID 10690051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]but-3-enoate
CID 11113613
2-Cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate
CID 91422864
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate
CID 11049436
ethyl (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-6-methyl-4-methylideneheptanoate
CID 11247682

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate (CID 11038486) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(OC/C=C\CO[Si](C(C)C)(C(C)C)C(C)C)C1=CCCC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate?
The InChIKey is HWOUVJIZQATRQU-FIKDOTEZSA-N. The full InChI is InChI=1S/C30H54O4Si/c1-21(2)27-17-16-25(9)20-28(27)34-30(31)29(26-14-10-11-15-26)32-18-12-13-19-33-35(22(3)4,23(5)6)24(7)8/h12-14,21-25,27-29H,10-11,15-20H2,1-9H3/b13-12-/t25-,27+,28-,29?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate has a molecular weight of 506.84 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-4-tri(propan-2-yl)silyloxybut-2-enoxy]acetate is sourced from PubChem (CID 11038486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).