[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate

C35H51NO5 — CID 10231500

IUPAC[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(CCCC(OC(C)=O)C4(c5ncc(CCCC)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C35H51NO5/c1-5-6-11-29-22-36-33(41-29)35(18-19-35)32(40-24(3)37)12-7-10-27-15-16-30-25(9-8-17-34(27,30)4)13-14-26-20-28(38)21-31(39)23(26)2/h13-14,22,27-28,30-32,38-39H,2,5-12,15-21H2,1,3-4H3/b25-13+,26-14-/t27?,28-,30?,31+,32?,34?/m1/s1
InChIKeyNVQUMEDJHDCPCA-VTQNAUMASA-N
MW565.80 g/mol
LogP7.29
Rot. Bonds11

About [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate

[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate (PubChem CID 10231500) has the molecular formula C35H51NO5 and a molecular weight of 565.80 g/mol. Its IUPAC name is [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate.

Molecular Properties

Compound Name[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate
PubChem CID10231500
Molecular FormulaC35H51NO5
Molecular Weight565.80 g/mol
Exact Mass565.38
IUPAC Name[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(CCCC(OC(C)=O)C4(c5ncc(CCCC)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C35H51NO5/c1-5-6-11-29-22-36-33(41-29)35(18-19-35)32(40-24(3)37)12-7-10-27-15-16-30-25(9-8-17-34(27,30)4)13-14-26-20-28(38)21-31(39)23(26)2/h13-14,22,27-28,30-32,38-39H,2,5-12,15-21H2,1,3-4H3/b25-13+,26-14-/t27?,28-,30?,31+,32?,34?/m1/s1
InChIKeyNVQUMEDJHDCPCA-VTQNAUMASA-N
XLogP7.29
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate with MolForge

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Related Compounds

[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]pentyl] propanoate
CID 91083438
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate
CID 91507978
[4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate
CID 10312044
[(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 10232529
(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one
CID 91290309
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(5R)-5-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56977279
[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate
CID 90883947
[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate
CID 91242802
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate
CID 91432980
[(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate
CID 10167477
[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
CID 10194959
2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
CID 89191868

Frequently Asked Questions

What is the IUPAC name of [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate?
The IUPAC name of [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate (CID 10231500) is [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate.
What is the SMILES notation for [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate?
The canonical SMILES for [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate is C=C1/C(=C\C=C2/CCCC3(C)C(CCCC(OC(C)=O)C4(c5ncc(CCCC)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate?
The InChIKey is NVQUMEDJHDCPCA-VTQNAUMASA-N. The full InChI is InChI=1S/C35H51NO5/c1-5-6-11-29-22-36-33(41-29)35(18-19-35)32(40-24(3)37)12-7-10-27-15-16-30-25(9-8-17-34(27,30)4)13-14-26-20-28(38)21-31(39)23(26)2/h13-14,22,27-28,30-32,38-39H,2,5-12,15-21H2,1,3-4H3/b25-13+,26-14-/t27?,28-,30?,31+,32?,34?/m1/s1.
What are the key properties of [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate?
[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate has a molecular weight of 565.80 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate is sourced from PubChem (CID 10231500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).