(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one

C13H14O2 — CID 134949864

IUPAC(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CC1)[C@H]32
InChIInChI=1S/C13H14O2/c1-15-13-7-5-9-3-2-4-10(12(9)13)11(14)6-8-13/h2-4,6,8-9,12H,5,7H2,1H3/t9-,12+,13+/m0/s1
InChIKeyPARJUKWNRLGMQJ-ZWKOPEQDSA-N
MW202.25 g/mol
LogP2.03
Rot. Bonds1

About (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one

(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one (PubChem CID 134949864) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one.

Molecular Properties

Compound Name(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one
PubChem CID134949864
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CC1)[C@H]32
InChIInChI=1S/C13H14O2/c1-15-13-7-5-9-3-2-4-10(12(9)13)11(14)6-8-13/h2-4,6,8-9,12H,5,7H2,1H3/t9-,12+,13+/m0/s1
InChIKeyPARJUKWNRLGMQJ-ZWKOPEQDSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one?
The IUPAC name of (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one (CID 134949864) is (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one.
What is the SMILES notation for (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one?
The canonical SMILES for (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one is CO[C@@]12C=CC(=O)C3=CC=C[C@@H](CC1)[C@H]32.
What is the InChIKey of (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one?
The InChIKey is PARJUKWNRLGMQJ-ZWKOPEQDSA-N. The full InChI is InChI=1S/C13H14O2/c1-15-13-7-5-9-3-2-4-10(12(9)13)11(14)6-8-13/h2-4,6,8-9,12H,5,7H2,1H3/t9-,12+,13+/m0/s1.
What are the key properties of (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one?
(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one has a molecular weight of 202.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one is sourced from PubChem (CID 134949864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).