1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one

C22H36O6 — CID 88971709

IUPAC1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1O[C@H]2CC(CC)(CC)O[C@@H]2[C@@H](O)[C@H]1C1COC(CC)(CC)O1
InChIInChI=1S/C22H36O6/c1-7-21(8-2)11-14-19(28-21)18(24)16(20(26-14)17(23)13(5)6)15-12-25-22(9-3,10-4)27-15/h14-16,18-20,24H,5,7-12H2,1-4,6H3/t14-,15?,16+,18-,19-,20?/m0/s1
InChIKeyXADKMMVEZWWPGD-FBSIEEPWSA-N
MW396.52 g/mol
LogP3.16
Rot. Bonds7

About 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one

1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one (PubChem CID 88971709) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one
PubChem CID88971709
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1O[C@H]2CC(CC)(CC)O[C@@H]2[C@@H](O)[C@H]1C1COC(CC)(CC)O1
InChIInChI=1S/C22H36O6/c1-7-21(8-2)11-14-19(28-21)18(24)16(20(26-14)17(23)13(5)6)15-12-25-22(9-3,10-4)27-15/h14-16,18-20,24H,5,7-12H2,1-4,6H3/t14-,15?,16+,18-,19-,20?/m0/s1
InChIKeyXADKMMVEZWWPGD-FBSIEEPWSA-N
XLogP3.16
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one (CID 88971709) is 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)C1O[C@H]2CC(CC)(CC)O[C@@H]2[C@@H](O)[C@H]1C1COC(CC)(CC)O1.
What is the InChIKey of 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one?
The InChIKey is XADKMMVEZWWPGD-FBSIEEPWSA-N. The full InChI is InChI=1S/C22H36O6/c1-7-21(8-2)11-14-19(28-21)18(24)16(20(26-14)17(23)13(5)6)15-12-25-22(9-3,10-4)27-15/h14-16,18-20,24H,5,7-12H2,1-4,6H3/t14-,15?,16+,18-,19-,20?/m0/s1.
What are the key properties of 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one?
1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 88971709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).