(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one

C20H30O2 — CID 101062053

IUPAC(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
SMILESCO[C@@]1(C)C=CC2(C#CC(C)(C)C)C(=O)CC(C)(C)CC2C1
InChIInChI=1S/C20H30O2/c1-17(2,3)8-10-20-11-9-19(6,22-7)13-15(20)12-18(4,5)14-16(20)21/h9,11,15H,12-14H2,1-7H3/t15?,19-,20?/m0/s1
InChIKeyYKBGZJAROTYBKY-YHDJDMAPSA-N
MW302.46 g/mol
LogP4.39
Rot. Bonds1

About (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one

(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one (PubChem CID 101062053) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
PubChem CID101062053
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
SMILESCO[C@@]1(C)C=CC2(C#CC(C)(C)C)C(=O)CC(C)(C)CC2C1
InChIInChI=1S/C20H30O2/c1-17(2,3)8-10-20-11-9-19(6,22-7)13-15(20)12-18(4,5)14-16(20)21/h9,11,15H,12-14H2,1-7H3/t15?,19-,20?/m0/s1
InChIKeyYKBGZJAROTYBKY-YHDJDMAPSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062051
(6R)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062054
(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 154694667
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10608865
(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 15879866
(4aR,6R,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 15879867
(4aR,6R)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
CID 101051753
(4aR,6S,8aR)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101051755
(4aR,6R,8aR)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101051756
(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
CID 101051757
(6S)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062052
(4aR,6aR,8S,10aS,10bR)-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
CID 101872877

Frequently Asked Questions

What is the IUPAC name of (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one?
The IUPAC name of (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one (CID 101062053) is (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one?
The canonical SMILES for (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one is CO[C@@]1(C)C=CC2(C#CC(C)(C)C)C(=O)CC(C)(C)CC2C1.
What is the InChIKey of (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one?
The InChIKey is YKBGZJAROTYBKY-YHDJDMAPSA-N. The full InChI is InChI=1S/C20H30O2/c1-17(2,3)8-10-20-11-9-19(6,22-7)13-15(20)12-18(4,5)14-16(20)21/h9,11,15H,12-14H2,1-7H3/t15?,19-,20?/m0/s1.
What are the key properties of (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one?
(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 101062053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).