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

C27H40O4S — CID 91110916

IUPACtert-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
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(SCC(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C27H40O4S/c1-7-21-12-13-22-19(9-8-14-26(21,22)6)10-11-20-15-27(30,16-23(28)18(20)2)32-17-24(29)31-25(3,4)5/h10-12,22-23,28,30H,2,7-9,13-17H2,1,3-6H3/t22-,23-,26+,27-/m0/s1
InChIKeyQXRJJJSISOUEQG-IDJLGEMNSA-N
MW460.68 g/mol
LogP5.86
Rot. Bonds5

About 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

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 (PubChem CID 91110916) has the molecular formula C27H40O4S and a molecular weight of 460.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID91110916
Molecular FormulaC27H40O4S
Molecular Weight460.68 g/mol
Exact Mass460.26
IUPAC Nametert-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
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(SCC(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C27H40O4S/c1-7-21-12-13-22-19(9-8-14-26(21,22)6)10-11-20-15-27(30,16-23(28)18(20)2)32-17-24(29)31-25(3,4)5/h10-12,22-23,28,30H,2,7-9,13-17H2,1,3-6H3/t22-,23-,26+,27-/m0/s1
InChIKeyQXRJJJSISOUEQG-IDJLGEMNSA-N
XLogP5.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.86
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 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 with MolForge

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Related Compounds

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
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
2,2,4,4-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
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
tert-butyl 2-[[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
CID 87347118
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
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
3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
CID 10182940
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O)(SCC(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is QXRJJJSISOUEQG-IDJLGEMNSA-N. The full InChI is InChI=1S/C27H40O4S/c1-7-21-12-13-22-19(9-8-14-26(21,22)6)10-11-20-15-27(30,16-23(28)18(20)2)32-17-24(29)31-25(3,4)5/h10-12,22-23,28,30H,2,7-9,13-17H2,1,3-6H3/t22-,23-,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.68 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91110916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).