(2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one

C11H16O2 — CID 15024971

IUPAC(2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
SMILESCO[C@H]1C=C2C(=O)CCCC[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-13-9-6-8-4-2-3-5-11(12)10(8)7-9/h7-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyYJIGECRQXJIXMZ-RKDXNWHRSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one

(2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one (PubChem CID 15024971) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
PubChem CID15024971
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
SMILESCO[C@H]1C=C2C(=O)CCCC[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-13-9-6-8-4-2-3-5-11(12)10(8)7-9/h7-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyYJIGECRQXJIXMZ-RKDXNWHRSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one (CID 15024971) is (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one is CO[C@H]1C=C2C(=O)CCCC[C@@H]2C1.
What is the InChIKey of (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The InChIKey is YJIGECRQXJIXMZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-9-6-8-4-2-3-5-11(12)10(8)7-9/h7-9H,2-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
(2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aR)-2-methoxy-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 15024971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).