(4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one

C11H16O5 — CID 135040407

IUPAC(4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one
SMILESCC=C1OC(C)(C)O[C@H]2[C@@H](OC)C(=O)O[C@@H]12
InChIInChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5,7-9H,1-4H3/t7-,8+,9+/m0/s1
InChIKeyPQKOMJLFSVHUHQ-DJLDLDEBSA-N
MW228.24 g/mol
LogP0.98
Rot. Bonds1

About (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one

(4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one (PubChem CID 135040407) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one
PubChem CID135040407
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one
SMILESCC=C1OC(C)(C)O[C@H]2[C@@H](OC)C(=O)O[C@@H]12
InChIInChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5,7-9H,1-4H3/t7-,8+,9+/m0/s1
InChIKeyPQKOMJLFSVHUHQ-DJLDLDEBSA-N
XLogP0.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one (CID 135040407) is (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one is CC=C1OC(C)(C)O[C@H]2[C@@H](OC)C(=O)O[C@@H]12.
What is the InChIKey of (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one?
The InChIKey is PQKOMJLFSVHUHQ-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5,7-9H,1-4H3/t7-,8+,9+/m0/s1.
What are the key properties of (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one?
(4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one has a molecular weight of 228.24 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-4-ethylidene-7-methoxy-2,2-dimethyl-7,7a-dihydro-4aH-furo[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 135040407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).