(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one

C14H22O2 — CID 101051757

IUPAC(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
SMILESCO[C@]1(C)C=CC2C(=O)CC(C)(C)C[C@@H]2C1
InChIInChI=1S/C14H22O2/c1-13(2)7-10-8-14(3,16-4)6-5-11(10)12(15)9-13/h5-6,10-11H,7-9H2,1-4H3/t10-,11?,14-/m1/s1
InChIKeyRERPHOCPYUQKEY-VBCZDQSUSA-N
MW222.33 g/mol
LogP2.97
Rot. Bonds1

About (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one

(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one (PubChem CID 101051757) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
PubChem CID101051757
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
SMILESCO[C@]1(C)C=CC2C(=O)CC(C)(C)C[C@@H]2C1
InChIInChI=1S/C14H22O2/c1-13(2)7-10-8-14(3,16-4)6-5-11(10)12(15)9-13/h5-6,10-11H,7-9H2,1-4H3/t10-,11?,14-/m1/s1
InChIKeyRERPHOCPYUQKEY-VBCZDQSUSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one (CID 101051757) is (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one is CO[C@]1(C)C=CC2C(=O)CC(C)(C)C[C@@H]2C1.
What is the InChIKey of (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
The InChIKey is RERPHOCPYUQKEY-VBCZDQSUSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)7-10-8-14(3,16-4)6-5-11(10)12(15)9-13/h5-6,10-11H,7-9H2,1-4H3/t10-,11?,14-/m1/s1.
What are the key properties of (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one?
(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 101051757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).