(3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one

C12H20O3 — CID 139254399

IUPAC(3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one
SMILESCC(C)[C@@H]1CCC(=O)[C@]2(C)OCC[C@@H]2O1
InChIInChI=1S/C12H20O3/c1-8(2)9-4-5-10(13)12(3)11(15-9)6-7-14-12/h8-9,11H,4-7H2,1-3H3/t9-,11-,12-/m0/s1
InChIKeyNDXOCAKOQRGWGH-DLOVCJGASA-N
MW212.29 g/mol
LogP1.94
Rot. Bonds1

About (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one

(3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one (PubChem CID 139254399) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one.

Molecular Properties

Compound Name(3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one
PubChem CID139254399
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one
SMILESCC(C)[C@@H]1CCC(=O)[C@]2(C)OCC[C@@H]2O1
InChIInChI=1S/C12H20O3/c1-8(2)9-4-5-10(13)12(3)11(15-9)6-7-14-12/h8-9,11H,4-7H2,1-3H3/t9-,11-,12-/m0/s1
InChIKeyNDXOCAKOQRGWGH-DLOVCJGASA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one?
The IUPAC name of (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one (CID 139254399) is (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one.
What is the SMILES notation for (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one?
The canonical SMILES for (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one is CC(C)[C@@H]1CCC(=O)[C@]2(C)OCC[C@@H]2O1.
What is the InChIKey of (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one?
The InChIKey is NDXOCAKOQRGWGH-DLOVCJGASA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)9-4-5-10(13)12(3)11(15-9)6-7-14-12/h8-9,11H,4-7H2,1-3H3/t9-,11-,12-/m0/s1.
What are the key properties of (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one?
(3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one has a molecular weight of 212.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,8aR)-8a-methyl-5-propan-2-yl-2,3,3a,5,6,7-hexahydrofuro[3,2-b]oxepin-8-one is sourced from PubChem (CID 139254399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).