1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one

C23H40O7Si — CID 46934747

IUPAC1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H40O7Si/c1-11-14(24)15-12-16-18(29-22(5,6)27-16)20(26-15)19-17(28-23(7,8)30-19)13-25-31(9,10)21(2,3)4/h11,15-20H,1,12-13H2,2-10H3/t15-,16-,17-,18-,19+,20-/m1/s1
InChIKeyBXYVKAQUBJVVJI-UXXOSCIKSA-N
MW456.65 g/mol
LogP3.96
Rot. Bonds6

About 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one

1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one (PubChem CID 46934747) has the molecular formula C23H40O7Si and a molecular weight of 456.65 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one
PubChem CID46934747
Molecular FormulaC23H40O7Si
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Name1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H40O7Si/c1-11-14(24)15-12-16-18(29-22(5,6)27-16)20(26-15)19-17(28-23(7,8)30-19)13-25-31(9,10)21(2,3)4/h11,15-20H,1,12-13H2,2-10H3/t15-,16-,17-,18-,19+,20-/m1/s1
InChIKeyBXYVKAQUBJVVJI-UXXOSCIKSA-N
XLogP3.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,6R,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10625965
(3aR,4R,6S,7aR)-6-but-3-enyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10839871
(3aR,4R,6S,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 11114097
(3aR,4S,6S,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 101066689

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one (CID 46934747) is 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one is C=CC(=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one?
The InChIKey is BXYVKAQUBJVVJI-UXXOSCIKSA-N. The full InChI is InChI=1S/C23H40O7Si/c1-11-14(24)15-12-16-18(29-22(5,6)27-16)20(26-15)19-17(28-23(7,8)30-19)13-25-31(9,10)21(2,3)4/h11,15-20H,1,12-13H2,2-10H3/t15-,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one?
1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one has a molecular weight of 456.65 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-en-1-one is sourced from PubChem (CID 46934747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).