1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one

C16H26O4 — CID 10978921

IUPAC1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one
SMILESC=CC(C)C(=O)C[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2C1(C)C
InChIInChI=1S/C16H26O4/c1-7-10(2)11(17)8-13-15(3,4)14-12(19-13)9-18-16(5,6)20-14/h7,10,12-14H,1,8-9H2,2-6H3/t10?,12-,13-,14+/m1/s1
InChIKeyNTWGANMQDKCPIL-KNEGCTHCSA-N
MW282.38 g/mol
LogP2.71
Rot. Bonds4

About 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one

1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one (PubChem CID 10978921) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one
PubChem CID10978921
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one
SMILESC=CC(C)C(=O)C[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2C1(C)C
InChIInChI=1S/C16H26O4/c1-7-10(2)11(17)8-13-15(3,4)14-12(19-13)9-18-16(5,6)20-14/h7,10,12-14H,1,8-9H2,2-6H3/t10?,12-,13-,14+/m1/s1
InChIKeyNTWGANMQDKCPIL-KNEGCTHCSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-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

(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 10914782
ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
CID 134866361
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
(6S,7S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,10-dimethyl-7-(oxan-2-yloxy)-8-prop-2-enylundecane-2,9-dione
CID 69521553
10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,10-dimethyl-7-(oxan-2-yloxy)-8-prop-2-enylundecane-2,9-dione
CID 69521554
(6S,7S)-10-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-6,10-dimethyl-7-(oxan-2-yloxy)-8-prop-2-enylundecane-2,9-dione
CID 69549635
(4S,5S,6S)-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 70258324
(4R,5S,6S)-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 70258325
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
10-(2,2-Dimethyl-1,3-dioxan-4-yl)-6,10-dimethyl-7-(oxan-2-yloxy)-8-prop-2-enylundecane-2,9-dione
CID 77666272

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one?
The IUPAC name of 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one (CID 10978921) is 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one.
What is the SMILES notation for 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one?
The canonical SMILES for 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one is C=CC(C)C(=O)C[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2C1(C)C.
What is the InChIKey of 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one?
The InChIKey is NTWGANMQDKCPIL-KNEGCTHCSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-10(2)11(17)8-13-15(3,4)14-12(19-13)9-18-16(5,6)20-14/h7,10,12-14H,1,8-9H2,2-6H3/t10?,12-,13-,14+/m1/s1.
What are the key properties of 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one?
1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one is sourced from PubChem (CID 10978921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).