1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one

C21H36O4 — CID 89241333

IUPAC1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
SMILESC=C1C(C(=O)C(C)C)=C(O)[C@@](O)([C@@H](O)CCC(C)C)C1CCC(C)C
InChIInChI=1S/C21H36O4/c1-12(2)8-10-16-15(7)18(19(23)14(5)6)20(24)21(16,25)17(22)11-9-13(3)4/h12-14,16-17,22,24-25H,7-11H2,1-6H3/t16?,17-,21-/m0/s1
InChIKeyMSAUKLNPOKUXDG-WURXZWLQSA-N
MW352.52 g/mol
LogP4.17
Rot. Bonds9

About 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one

1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one (PubChem CID 89241333) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
PubChem CID89241333
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
SMILESC=C1C(C(=O)C(C)C)=C(O)[C@@](O)([C@@H](O)CCC(C)C)C1CCC(C)C
InChIInChI=1S/C21H36O4/c1-12(2)8-10-16-15(7)18(19(23)14(5)6)20(24)21(16,25)17(22)11-9-13(3)4/h12-14,16-17,22,24-25H,7-11H2,1-6H3/t16?,17-,21-/m0/s1
InChIKeyMSAUKLNPOKUXDG-WURXZWLQSA-N
XLogP4.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one (CID 89241333) is 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one is C=C1C(C(=O)C(C)C)=C(O)[C@@](O)([C@@H](O)CCC(C)C)C1CCC(C)C.
What is the InChIKey of 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one?
The InChIKey is MSAUKLNPOKUXDG-WURXZWLQSA-N. The full InChI is InChI=1S/C21H36O4/c1-12(2)8-10-16-15(7)18(19(23)14(5)6)20(24)21(16,25)17(22)11-9-13(3)4/h12-14,16-17,22,24-25H,7-11H2,1-6H3/t16?,17-,21-/m0/s1.
What are the key properties of 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one?
1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one has a molecular weight of 352.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 89241333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).