3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol

C14H24O4 — CID 11107962

IUPAC3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
SMILESC=CC[C@H]1O[C@H](CCCO)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H24O4/c1-4-6-11-13-12(17-14(2,3)18-13)9-10(16-11)7-5-8-15/h4,10-13,15H,1,5-9H2,2-3H3/t10-,11-,12+,13-/m1/s1
InChIKeyAIUVDBCMOUVTIA-FVCCEPFGSA-N
MW256.34 g/mol
LogP2.01
Rot. Bonds5

About 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol

3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol (PubChem CID 11107962) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
PubChem CID11107962
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol
SMILESC=CC[C@H]1O[C@H](CCCO)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H24O4/c1-4-6-11-13-12(17-14(2,3)18-13)9-10(16-11)7-5-8-15/h4,10-13,15H,1,5-9H2,2-3H3/t10-,11-,12+,13-/m1/s1
InChIKeyAIUVDBCMOUVTIA-FVCCEPFGSA-N
XLogP2.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol with MolForge

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Related Compounds

bis(carbon dioxide);(5S)-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,5S)-2-prop-2-enyl-5-propyloxolan-3-ol;trimethyl(prop-2-enyl)silane
CID 159168885
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
[(4R,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]methanol
CID 11344917
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 58214754
(6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 15923819
(3aR,5R,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(1R,2S,5R,7R)-9,9-dimethyl-3,6,8,10-tetraoxatricyclo[5.3.0.02,5]decane
CID 159120350
2-[(4S,6S)-2,2-dimethyl-6-[(1S,2S)-2-methylcyclopropyl]-1,3-dioxan-4-yl]ethanol
CID 11506759
2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 71346024
methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate
CID 123664264
(3aR,6S)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157156480

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol?
The IUPAC name of 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol (CID 11107962) is 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol?
The canonical SMILES for 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol is C=CC[C@H]1O[C@H](CCCO)C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol?
The InChIKey is AIUVDBCMOUVTIA-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-11-13-12(17-14(2,3)18-13)9-10(16-11)7-5-8-15/h4,10-13,15H,1,5-9H2,2-3H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol?
3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol has a molecular weight of 256.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,6R,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]propan-1-ol is sourced from PubChem (CID 11107962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).