(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one

C20H30O — CID 162903608

IUPAC(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7-8,16-17H,1,3,9-13H2,2,4-6H3/b14-8+/t16-,17+,20+/m0/s1
InChIKeyDJHJAXUNPSDCLR-LAQCAZNSSA-N
MW286.46 g/mol
LogP5.49
Rot. Bonds3

About (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one

(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 162903608) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
PubChem CID162903608
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7-8,16-17H,1,3,9-13H2,2,4-6H3/b14-8+/t16-,17+,20+/m0/s1
InChIKeyDJHJAXUNPSDCLR-LAQCAZNSSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 163084348
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492
(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154776181
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842
(E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 90676780
7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one
CID 162996742
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 10735767
(2S,4R,4aS,8aR)-4a,8,8-trimethyl-3-methylidene-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 163095284

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one (CID 162903608) is (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one is C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C.
What is the InChIKey of (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is DJHJAXUNPSDCLR-LAQCAZNSSA-N. The full InChI is InChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7-8,16-17H,1,3,9-13H2,2,4-6H3/b14-8+/t16-,17+,20+/m0/s1.
What are the key properties of (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 162903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).