(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C19H30O3 — CID 22850287

IUPAC(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O)CC(C)CCCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C19H30O3/c1-4-5-6-12(2)9-14(20)7-8-15-16-10-13(3)19(22)17(16)11-18(15)21/h7-8,12,14-18,20-21H,3-6,9-11H2,1-2H3/b8-7+/t12?,14-,15+,16+,17+,18-/m1/s1
InChIKeyWQYNYOWCQAATSJ-SQLYMHTPSA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds7

About (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 22850287) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID22850287
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O)CC(C)CCCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C19H30O3/c1-4-5-6-12(2)9-14(20)7-8-15-16-10-13(3)19(22)17(16)11-18(15)21/h7-8,12,14-18,20-21H,3-6,9-11H2,1-2H3/b8-7+/t12?,14-,15+,16+,17+,18-/m1/s1
InChIKeyWQYNYOWCQAATSJ-SQLYMHTPSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 22850287) is (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](/C=C/[C@@H](O)CC(C)CCCC)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is WQYNYOWCQAATSJ-SQLYMHTPSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-5-6-12(2)9-14(20)7-8-15-16-10-13(3)19(22)17(16)11-18(15)21/h7-8,12,14-18,20-21H,3-6,9-11H2,1-2H3/b8-7+/t12?,14-,15+,16+,17+,18-/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 306.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 22850287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).