[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate

C22H32O3 — CID 14705620

IUPAC[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CC(=O)C[C@@H]12
InChIInChI=1S/C22H32O3/c1-7-15(2)8-10-21(5)16(3)9-11-22(6)18(14-25-17(4)23)12-19(24)13-20(21)22/h7,12,16,20H,1-2,8-11,13-14H2,3-6H3/t16-,20+,21-,22+/m1/s1
InChIKeyBRFARSLUCQLZHA-ZJMJOCHXSA-N
MW344.50 g/mol
LogP5.03
Rot. Bonds6

About [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate

[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate (PubChem CID 14705620) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
PubChem CID14705620
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CC(=O)C[C@@H]12
InChIInChI=1S/C22H32O3/c1-7-15(2)8-10-21(5)16(3)9-11-22(6)18(14-25-17(4)23)12-19(24)13-20(21)22/h7,12,16,20H,1-2,8-11,13-14H2,3-6H3/t16-,20+,21-,22+/m1/s1
InChIKeyBRFARSLUCQLZHA-ZJMJOCHXSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate (CID 14705620) is [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate is C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CC(=O)C[C@@H]12.
What is the InChIKey of [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate?
The InChIKey is BRFARSLUCQLZHA-ZJMJOCHXSA-N. The full InChI is InChI=1S/C22H32O3/c1-7-15(2)8-10-21(5)16(3)9-11-22(6)18(14-25-17(4)23)12-19(24)13-20(21)22/h7,12,16,20H,1-2,8-11,13-14H2,3-6H3/t16-,20+,21-,22+/m1/s1.
What are the key properties of [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate?
[(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6R,8aR)-5,6,8a-trimethyl-5-(3-methylidenepent-4-enyl)-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 14705620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).