(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one

C22H34O6 — CID 16753560

IUPAC(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one
SMILESC/C=C/C(=O)C[C@@H](O)[C@]1(C)CC[C@@H]2O[C@@](C)([C@@H](O)CC(=O)/C=C/C)CC[C@H]2O1
InChIInChI=1S/C22H34O6/c1-5-7-15(23)13-19(25)21(3)11-9-18-17(27-21)10-12-22(4,28-18)20(26)14-16(24)8-6-2/h5-8,17-20,25-26H,9-14H2,1-4H3/b7-5+,8-6+/t17-,18+,19-,20+,21+,22-
InChIKeyHLMFCZJBSRJJFH-ZOUVGULCSA-N
MW394.51 g/mol
LogP2.65
Rot. Bonds8

About (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one

(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one (PubChem CID 16753560) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one.

Molecular Properties

Compound Name(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one
PubChem CID16753560
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one
SMILESC/C=C/C(=O)C[C@@H](O)[C@]1(C)CC[C@@H]2O[C@@](C)([C@@H](O)CC(=O)/C=C/C)CC[C@H]2O1
InChIInChI=1S/C22H34O6/c1-5-7-15(23)13-19(25)21(3)11-9-18-17(27-21)10-12-22(4,28-18)20(26)14-16(24)8-6-2/h5-8,17-20,25-26H,9-14H2,1-4H3/b7-5+,8-6+/t17-,18+,19-,20+,21+,22-
InChIKeyHLMFCZJBSRJJFH-ZOUVGULCSA-N
XLogP2.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one?
The IUPAC name of (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one (CID 16753560) is (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one.
What is the SMILES notation for (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one?
The canonical SMILES for (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one is C/C=C/C(=O)C[C@@H](O)[C@]1(C)CC[C@@H]2O[C@@](C)([C@@H](O)CC(=O)/C=C/C)CC[C@H]2O1.
What is the InChIKey of (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one?
The InChIKey is HLMFCZJBSRJJFH-ZOUVGULCSA-N. The full InChI is InChI=1S/C22H34O6/c1-5-7-15(23)13-19(25)21(3)11-9-18-17(27-21)10-12-22(4,28-18)20(26)14-16(24)8-6-2/h5-8,17-20,25-26H,9-14H2,1-4H3/b7-5+,8-6+/t17-,18+,19-,20+,21+,22-.
What are the key properties of (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one?
(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one has a molecular weight of 394.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one is sourced from PubChem (CID 16753560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).