(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

C12H20O4 — CID 161144945

IUPAC(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
SMILESC=CC[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H20O4/c1-5-6-8-7(2)9-10(11(13)14-8)16-12(3,4)15-9/h5,7-11,13H,1,6H2,2-4H3/t7-,8+,9+,10+,11?/m0/s1
InChIKeyUFOLRSRAXGHLEN-VUQZHNRUSA-N
MW228.29 g/mol
LogP1.44
Rot. Bonds2

About (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

(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 (PubChem CID 161144945) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161144945
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(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
SMILESC=CC[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H20O4/c1-5-6-8-7(2)9-10(11(13)14-8)16-12(3,4)15-9/h5,7-11,13H,1,6H2,2-4H3/t7-,8+,9+,10+,11?/m0/s1
InChIKeyUFOLRSRAXGHLEN-VUQZHNRUSA-N
XLogP1.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (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?
The InChIKey is UFOLRSRAXGHLEN-VUQZHNRUSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-8-7(2)9-10(11(13)14-8)16-12(3,4)15-9/h5,7-11,13H,1,6H2,2-4H3/t7-,8+,9+,10+,11?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 228.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161144945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).