[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate

C28H44O5 — CID 91154441

IUPAC[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate
SMILESCCC(O)(C=CC(=O)O[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C)CC
InChIInChI=1S/C28H44O5/c1-5-28(32,6-2)15-13-26(31)33-19(3)24-11-12-25-21(8-7-14-27(24,25)4)10-9-20-16-22(29)18-23(30)17-20/h9-10,13,15,19,22-25,29-30,32H,5-8,11-12,14,16-18H2,1-4H3/t19-,22+,23+,24+,25-,27+/m0/s1
InChIKeyUXNPKOMAEZSZLI-QJUHDENJSA-N
MW460.66 g/mol
LogP5.00
Rot. Bonds7

About [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate

[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate (PubChem CID 91154441) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate
PubChem CID91154441
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate
SMILESCCC(O)(C=CC(=O)O[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C)CC
InChIInChI=1S/C28H44O5/c1-5-28(32,6-2)15-13-26(31)33-19(3)24-11-12-25-21(8-7-14-27(24,25)4)10-9-20-16-22(29)18-23(30)17-20/h9-10,13,15,19,22-25,29-30,32H,5-8,11-12,14,16-18H2,1-4H3/t19-,22+,23+,24+,25-,27+/m0/s1
InChIKeyUXNPKOMAEZSZLI-QJUHDENJSA-N
XLogP5.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate with MolForge

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Related Compounds

[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate
CID 25068971
[(2S)-2-[(1R,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
CID 56998182
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 172896166
(2E,4E,6R)-6-[(1R,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-hydroxy-4-methylhepta-2,4-dienamide
CID 23652620
(2E,4E,6R)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-hydroxy-4-methylhepta-2,4-dienamide
CID 59153476
propan-2-yl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
CID 56998457
trans-(1R,3R)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 10363769
ethyl (3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
CID 54134700
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
(3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoic acid
CID 57093804
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate?
The IUPAC name of [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate (CID 91154441) is [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate.
What is the SMILES notation for [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate?
The canonical SMILES for [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate is CCC(O)(C=CC(=O)O[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C)CC.
What is the InChIKey of [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate?
The InChIKey is UXNPKOMAEZSZLI-QJUHDENJSA-N. The full InChI is InChI=1S/C28H44O5/c1-5-28(32,6-2)15-13-26(31)33-19(3)24-11-12-25-21(8-7-14-27(24,25)4)10-9-20-16-22(29)18-23(30)17-20/h9-10,13,15,19,22-25,29-30,32H,5-8,11-12,14,16-18H2,1-4H3/t19-,22+,23+,24+,25-,27+/m0/s1.
What are the key properties of [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate?
[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate has a molecular weight of 460.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate is sourced from PubChem (CID 91154441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).