2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate

C32H50O5 — CID 91103126

IUPAC2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=O)OC(C(C)(C)C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C32H50O5/c1-10-24-15-16-25-22(12-11-17-31(24,25)9)13-14-23-18-32(35,19-26(33)21(23)2)36-20-27(34)37-28(29(3,4)5)30(6,7)8/h13-15,25-26,28,33,35H,2,10-12,16-20H2,1,3-9H3/t25-,26-,31+,32-/m0/s1
InChIKeyILWQZPDPHFEVIO-RTXLYREFSA-N
MW514.75 g/mol
LogP6.81
Rot. Bonds6

About 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate

2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate (PubChem CID 91103126) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
PubChem CID91103126
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=O)OC(C(C)(C)C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C32H50O5/c1-10-24-15-16-25-22(12-11-17-31(24,25)9)13-14-23-18-32(35,19-26(33)21(23)2)36-20-27(34)37-28(29(3,4)5)30(6,7)8/h13-15,25-26,28,33,35H,2,10-12,16-20H2,1,3-9H3/t25-,26-,31+,32-/m0/s1
InChIKeyILWQZPDPHFEVIO-RTXLYREFSA-N
XLogP6.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate with MolForge

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Related Compounds

4-methylheptan-4-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
CID 90708047
2-methylhexan-2-yl 2-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
CID 91083764
2-adamantyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
CID 90893897
2-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-methyl-N-propan-2-ylacetamide
CID 91001915
1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione
CID 91114191
trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol
CID 91051196
N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide
CID 91466507
tert-butyl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylacetate
CID 91110916
tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate
CID 91545534
pentan-3-yl 2-[(1R,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate
CID 91421839
2,3,3-trimethylbutan-2-yl 2-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate
CID 91041811
2,3,3-trimethylbutan-2-yl 2-[(1R,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxyacetate
CID 91242478

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?
The IUPAC name of 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate (CID 91103126) is 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate.
What is the SMILES notation for 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?
The canonical SMILES for 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(OCC(=O)OC(C(C)(C)C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?
The InChIKey is ILWQZPDPHFEVIO-RTXLYREFSA-N. The full InChI is InChI=1S/C32H50O5/c1-10-24-15-16-25-22(12-11-17-31(24,25)9)13-14-23-18-32(35,19-26(33)21(23)2)36-20-27(34)37-28(29(3,4)5)30(6,7)8/h13-15,25-26,28,33,35H,2,10-12,16-20H2,1,3-9H3/t25-,26-,31+,32-/m0/s1.
What are the key properties of 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate?
2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate has a molecular weight of 514.75 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate is sourced from PubChem (CID 91103126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).