(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one

C11H18O6 — CID 118284788

IUPAC(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
SMILESCC[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H18O6/c1-4-5-8-9(17-11(2,3)16-8)6(12)7(13)10(14)15-5/h5-9,12-13H,4H2,1-3H3/t5-,6+,7-,8+,9-/m1/s1
InChIKeyWUVUVWXHWOXEPR-QKCLAQEOSA-N
MW246.26 g/mol
LogP-0.44
Rot. Bonds1

About (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one

(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one (PubChem CID 118284788) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one.

Molecular Properties

Compound Name(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
PubChem CID118284788
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
SMILESCC[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H18O6/c1-4-5-8-9(17-11(2,3)16-8)6(12)7(13)10(14)15-5/h5-9,12-13H,4H2,1-3H3/t5-,6+,7-,8+,9-/m1/s1
InChIKeyWUVUVWXHWOXEPR-QKCLAQEOSA-N
XLogP-0.44
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
The IUPAC name of (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one (CID 118284788) is (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one.
What is the SMILES notation for (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
The canonical SMILES for (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one is CC[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
The InChIKey is WUVUVWXHWOXEPR-QKCLAQEOSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-5-8-9(17-11(2,3)16-8)6(12)7(13)10(14)15-5/h5-9,12-13H,4H2,1-3H3/t5-,6+,7-,8+,9-/m1/s1.
What are the key properties of (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one has a molecular weight of 246.26 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one is sourced from PubChem (CID 118284788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).