[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate

C29H48O5 — CID 90289883

IUPAC[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
SMILESC=C(/C=C\C=C1/CC[C@H]2C[C@@H](O)[C@H](CC[C@H](O)CCCCC)[C@H]2C1)OCC(=O)O[C@H](C)C(C)C
InChIInChI=1S/C29H48O5/c1-6-7-8-12-25(30)15-16-26-27-17-23(13-14-24(27)18-28(26)31)11-9-10-21(4)33-19-29(32)34-22(5)20(2)3/h9-11,20,22,24-28,30-31H,4,6-8,12-19H2,1-3,5H3/b10-9-,23-11+/t22-,24+,25-,26-,27+,28-/m1/s1
InChIKeyGLZNGZOXVOZHMP-MEXBTEBESA-N
MW476.70 g/mol
LogP6.11
Rot. Bonds14

About [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate

[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate (PubChem CID 90289883) has the molecular formula C29H48O5 and a molecular weight of 476.70 g/mol. Its IUPAC name is [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate.

Molecular Properties

Compound Name[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
PubChem CID90289883
Molecular FormulaC29H48O5
Molecular Weight476.70 g/mol
Exact Mass476.35
IUPAC Name[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
SMILESC=C(/C=C\C=C1/CC[C@H]2C[C@@H](O)[C@H](CC[C@H](O)CCCCC)[C@H]2C1)OCC(=O)O[C@H](C)C(C)C
InChIInChI=1S/C29H48O5/c1-6-7-8-12-25(30)15-16-26-27-17-23(13-14-24(27)18-28(26)31)11-9-10-21(4)33-19-29(32)34-22(5)20(2)3/h9-11,20,22,24-28,30-31H,4,6-8,12-19H2,1-3,5H3/b10-9-,23-11+/t22-,24+,25-,26-,27+,28-/m1/s1
InChIKeyGLZNGZOXVOZHMP-MEXBTEBESA-N
XLogP6.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate with MolForge

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Related Compounds

3-fluoropropyl 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
CID 118673966
[(2S)-3-methylbutan-2-yl] 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 118147650
[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123594004
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
2-[[(2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;4-hydroxypentan-2-one;4-oxopentan-2-yl 2-[[(2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 158613747
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;4-hydroxypentan-2-one;4-oxopentan-2-yl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 158613748
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 129035992
(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
CID 121369233
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide
CID 76683418
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
CID 22822598
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
The IUPAC name of [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate (CID 90289883) is [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate.
What is the SMILES notation for [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
The canonical SMILES for [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate is C=C(/C=C\C=C1/CC[C@H]2C[C@@H](O)[C@H](CC[C@H](O)CCCCC)[C@H]2C1)OCC(=O)O[C@H](C)C(C)C.
What is the InChIKey of [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
The InChIKey is GLZNGZOXVOZHMP-MEXBTEBESA-N. The full InChI is InChI=1S/C29H48O5/c1-6-7-8-12-25(30)15-16-26-27-17-23(13-14-24(27)18-28(26)31)11-9-10-21(4)33-19-29(32)34-22(5)20(2)3/h9-11,20,22,24-28,30-31H,4,6-8,12-19H2,1-3,5H3/b10-9-,23-11+/t22-,24+,25-,26-,27+,28-/m1/s1.
What are the key properties of [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate?
[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate has a molecular weight of 476.70 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate is sourced from PubChem (CID 90289883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).