(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one

C10H14O3 — CID 10655009

IUPAC(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one
SMILESO=C1OCCCO[C@@H]2C=CCC[C@@H]12
InChIInChI=1S/C10H14O3/c11-10-8-4-1-2-5-9(8)12-6-3-7-13-10/h2,5,8-9H,1,3-4,6-7H2/t8-,9-/m1/s1
InChIKeyTUSLISHNVARHBV-RKDXNWHRSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds

About (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one

(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one (PubChem CID 10655009) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one.

Molecular Properties

Compound Name(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one
PubChem CID10655009
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one
SMILESO=C1OCCCO[C@@H]2C=CCC[C@@H]12
InChIInChI=1S/C10H14O3/c11-10-8-4-1-2-5-9(8)12-6-3-7-13-10/h2,5,8-9H,1,3-4,6-7H2/t8-,9-/m1/s1
InChIKeyTUSLISHNVARHBV-RKDXNWHRSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one with MolForge

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Related Compounds

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
4,10-Dioxatricyclo(5.2.1.0(2,6))decan-8-en-3-one
CID 331417
(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one
CID 10487672
methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate
CID 11008899
Methyl 5-acetyloxycyclohex-3-ene-1-carboxylate
CID 11030776
[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
CID 11194556
(1R,2R,4R)-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12194348
cis-5-(Methoxycarbonyl)-2-cyclohexenyl acetate
CID 67690150
[(1R,6S)-6-formylcyclohex-2-en-1-yl] acetate
CID 96009201
Methyl (1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964723
methyl (1R,2R,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 13377898
Methyl (1R,2S)-2-(acetyloxy)cyclohex-3-ene-1-carboxylate
CID 71400673

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one?
The IUPAC name of (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one (CID 10655009) is (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one.
What is the SMILES notation for (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one?
The canonical SMILES for (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one is O=C1OCCCO[C@@H]2C=CCC[C@@H]12.
What is the InChIKey of (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one?
The InChIKey is TUSLISHNVARHBV-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H14O3/c11-10-8-4-1-2-5-9(8)12-6-3-7-13-10/h2,5,8-9H,1,3-4,6-7H2/t8-,9-/m1/s1.
What are the key properties of (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one?
(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one is sourced from PubChem (CID 10655009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).