(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

C11H18O5 — CID 59047943

IUPAC(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C11H18O5/c1-5-6-7(13-4)8-9(10(12)14-6)16-11(2,3)15-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyBNPCNDYKQZFEQB-RBXMUDONSA-N
MW230.26 g/mol
LogP0.86
Rot. Bonds2

About (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59047943) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID59047943
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C11H18O5/c1-5-6-7(13-4)8-9(10(12)14-6)16-11(2,3)15-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyBNPCNDYKQZFEQB-RBXMUDONSA-N
XLogP0.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 59047943) is (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is CC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is BNPCNDYKQZFEQB-RBXMUDONSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-6-7(13-4)8-9(10(12)14-6)16-11(2,3)15-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 230.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7S,7aR)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).