(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one

C11H18O3 — CID 139049679

IUPAC(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one
SMILESCC1(C)CCC[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C11H18O3/c1-10(2)5-4-6-11(3)8(13-10)7-9(12)14-11/h8H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyWQGZQAGPIZPTAZ-KWQFWETISA-N
MW198.26 g/mol
LogP2.04
Rot. Bonds

About (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one

(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 139049679) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID139049679
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one
SMILESCC1(C)CCC[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C11H18O3/c1-10(2)5-4-6-11(3)8(13-10)7-9(12)14-11/h8H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyWQGZQAGPIZPTAZ-KWQFWETISA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one (CID 139049679) is (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one is CC1(C)CCC[C@]2(C)OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is WQGZQAGPIZPTAZ-KWQFWETISA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)5-4-6-11(3)8(13-10)7-9(12)14-11/h8H,4-7H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one?
(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 139049679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).