(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

C13H22O — CID 22843968

IUPAC(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)CCCC(=O)[C@@H]12
InChIInChI=1S/C13H22O/c1-12(2)7-5-9-13(3)8-4-6-10(14)11(12)13/h11H,4-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyGIWMQDLRRWEQNE-AAEUAGOBSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds

About (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 22843968) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
PubChem CID22843968
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)CCCC(=O)[C@@H]12
InChIInChI=1S/C13H22O/c1-12(2)7-5-9-13(3)8-4-6-10(14)11(12)13/h11H,4-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyGIWMQDLRRWEQNE-AAEUAGOBSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (CID 22843968) is (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is CC1(C)CCC[C@]2(C)CCCC(=O)[C@@H]12.
What is the InChIKey of (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is GIWMQDLRRWEQNE-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2)7-5-9-13(3)8-4-6-10(14)11(12)13/h11H,4-9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 22843968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).