(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C14H22O2 — CID 135036603

IUPAC(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCO[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C)=C[C@@]12C
InChIInChI=1S/C14H22O2/c1-9-5-6-13(16-4)14(3)8-10(2)12(15)7-11(9)14/h8-9,11,13H,5-7H2,1-4H3/t9-,11+,13-,14-/m1/s1
InChIKeyFWGWMRXIIOXVFI-QEGRKFQGSA-N
MW222.33 g/mol
LogP2.97
Rot. Bonds1

About (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 135036603) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID135036603
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCO[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C)=C[C@@]12C
InChIInChI=1S/C14H22O2/c1-9-5-6-13(16-4)14(3)8-10(2)12(15)7-11(9)14/h8-9,11,13H,5-7H2,1-4H3/t9-,11+,13-,14-/m1/s1
InChIKeyFWGWMRXIIOXVFI-QEGRKFQGSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 135036603) is (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is CO[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C)=C[C@@]12C.
What is the InChIKey of (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is FWGWMRXIIOXVFI-QEGRKFQGSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-5-6-13(16-4)14(3)8-10(2)12(15)7-11(9)14/h8-9,11,13H,5-7H2,1-4H3/t9-,11+,13-,14-/m1/s1.
What are the key properties of (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-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 (4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 135036603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).