(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

C12H18O4 — CID 161144944

IUPAC(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=CC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H18O4/c1-5-6-8-7(2)9-10(11(13)14-8)16-12(3,4)15-9/h5,7-10H,1,6H2,2-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyAJEDYKFANBAQSH-SGIHWFKDSA-N
MW226.27 g/mol
LogP1.64
Rot. Bonds2

About (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 161144944) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID161144944
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=CC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H18O4/c1-5-6-8-7(2)9-10(11(13)14-8)16-12(3,4)15-9/h5,7-10H,1,6H2,2-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyAJEDYKFANBAQSH-SGIHWFKDSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 161144944) is (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one 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-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is AJEDYKFANBAQSH-SGIHWFKDSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6-8-7(2)9-10(11(13)14-8)16-12(3,4)15-9/h5,7-10H,1,6H2,2-4H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 226.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 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-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 161144944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).