(4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

C18H28O2 — CID 91758452

IUPAC(4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESC=C1CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O
InChIInChI=1S/C18H28O2/c1-12-11-15(20)16-17(3,4)9-6-10-18(16,5)14(12)8-7-13(2)19/h14,16H,1,6-11H2,2-5H3/t14-,16?,18+/m0/s1
InChIKeyDYMNPQGMRMZYOM-GVVCSIHDSA-N
MW276.42 g/mol
LogP4.33
Rot. Bonds3

About (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

(4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 91758452) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID91758452
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESC=C1CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O
InChIInChI=1S/C18H28O2/c1-12-11-15(20)16-17(3,4)9-6-10-18(16,5)14(12)8-7-13(2)19/h14,16H,1,6-11H2,2-5H3/t14-,16?,18+/m0/s1
InChIKeyDYMNPQGMRMZYOM-GVVCSIHDSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
CID 162929953
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
(E)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N,N,4-trimethylhex-3-enamide
CID 102482385
3-methylidene-2-(3-oxobutyl)cyclohexan-1-one
CID 88972405
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (CID 91758452) is (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is C=C1CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O.
What is the InChIKey of (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is DYMNPQGMRMZYOM-GVVCSIHDSA-N. The full InChI is InChI=1S/C18H28O2/c1-12-11-15(20)16-17(3,4)9-6-10-18(16,5)14(12)8-7-13(2)19/h14,16H,1,6-11H2,2-5H3/t14-,16?,18+/m0/s1.
What are the key properties of (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
(4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4a,8,8-trimethyl-3-methylidene-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 91758452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).