(3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one

C12H18O6 — CID 54127769

IUPAC(3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one
SMILESO=C1OC[C@@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C12H18O6/c13-7-6-16-11(15)10-9(8(7)14)17-12(18-10)4-2-1-3-5-12/h7-10,13-14H,1-6H2/t7-,8-,9+,10+/m1/s1
InChIKeyNSEOVZNUZXGZCP-IMSYWVGJSA-N
MW258.27 g/mol
LogP-0.29
Rot. Bonds

About (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one

(3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one (PubChem CID 54127769) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one
PubChem CID54127769
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one
SMILESO=C1OC[C@@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C12H18O6/c13-7-6-16-11(15)10-9(8(7)14)17-12(18-10)4-2-1-3-5-12/h7-10,13-14H,1-6H2/t7-,8-,9+,10+/m1/s1
InChIKeyNSEOVZNUZXGZCP-IMSYWVGJSA-N
XLogP-0.29
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one (CID 54127769) is (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one is O=C1OC[C@@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one?
The InChIKey is NSEOVZNUZXGZCP-IMSYWVGJSA-N. The full InChI is InChI=1S/C12H18O6/c13-7-6-16-11(15)10-9(8(7)14)17-12(18-10)4-2-1-3-5-12/h7-10,13-14H,1-6H2/t7-,8-,9+,10+/m1/s1.
What are the key properties of (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one?
(3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one has a molecular weight of 258.27 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,8R,8aS)-7,8-dihydroxyspiro[6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 54127769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).