(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione

C14H22O2 — CID 91138214

IUPAC(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
SMILESCC[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C(=O)C1=O
InChIInChI=1S/C14H22O2/c1-4-10-8-14(3)9(2)6-5-7-11(14)13(16)12(10)15/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1
InChIKeyOAMLHLDSOZBENW-KZWBYHQPSA-N
MW222.33 g/mol
LogP3.00
Rot. Bonds1

About (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione

(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione (PubChem CID 91138214) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione.

Molecular Properties

Compound Name(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
PubChem CID91138214
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione
SMILESCC[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C(=O)C1=O
InChIInChI=1S/C14H22O2/c1-4-10-8-14(3)9(2)6-5-7-11(14)13(16)12(10)15/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1
InChIKeyOAMLHLDSOZBENW-KZWBYHQPSA-N
XLogP3.00
TPSA34.14 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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 10898883
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
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2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 78173225
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587154
1-imino-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
CID 58587060
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
(6S,10S)-10-ethyl-6-methylspiro[4.5]decan-4-one
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CID 69350579

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
The IUPAC name of (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione (CID 91138214) is (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione.
What is the SMILES notation for (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
The canonical SMILES for (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione is CC[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C(=O)C1=O.
What is the InChIKey of (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
The InChIKey is OAMLHLDSOZBENW-KZWBYHQPSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-10-8-14(3)9(2)6-5-7-11(14)13(16)12(10)15/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1.
What are the key properties of (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione?
(3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione has a molecular weight of 222.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5S,8aS)-3-ethyl-4a,5-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1,2-dione is sourced from PubChem (CID 91138214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).