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

C21H34O7 — CID 88971740

IUPAC1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1O[C@@H]2OC(CC)(CC)O[C@@H]2[C@@H](O)[C@@H]1C1COC(CC)(CC)O1
InChIInChI=1S/C21H34O7/c1-7-20(8-2)24-11-13(26-20)14-16(23)18-19(25-17(14)15(22)12(5)6)28-21(9-3,10-4)27-18/h13-14,16-19,23H,5,7-11H2,1-4,6H3/t13?,14-,16-,17?,18+,19+/m0/s1
InChIKeyVZYFHNHKRNCULR-ZXIMJSHKSA-N
MW398.50 g/mol
LogP2.70
Rot. Bonds7

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

1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one (PubChem CID 88971740) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one
PubChem CID88971740
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1O[C@@H]2OC(CC)(CC)O[C@@H]2[C@@H](O)[C@@H]1C1COC(CC)(CC)O1
InChIInChI=1S/C21H34O7/c1-7-20(8-2)24-11-13(26-20)14-16(23)18-19(25-17(14)15(22)12(5)6)28-21(9-3,10-4)27-18/h13-14,16-19,23H,5,7-11H2,1-4,6H3/t13?,14-,16-,17?,18+,19+/m0/s1
InChIKeyVZYFHNHKRNCULR-ZXIMJSHKSA-N
XLogP2.70
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one (CID 88971740) is 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)C1O[C@@H]2OC(CC)(CC)O[C@@H]2[C@@H](O)[C@@H]1C1COC(CC)(CC)O1.
What is the InChIKey of 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one?
The InChIKey is VZYFHNHKRNCULR-ZXIMJSHKSA-N. The full InChI is InChI=1S/C21H34O7/c1-7-20(8-2)24-11-13(26-20)14-16(23)18-19(25-17(14)15(22)12(5)6)28-21(9-3,10-4)27-18/h13-14,16-19,23H,5,7-11H2,1-4,6H3/t13?,14-,16-,17?,18+,19+/m0/s1.
What are the key properties of 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one?
1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one has a molecular weight of 398.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7S,7aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-7-hydroxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 88971740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).