(3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one

C32H51NO2 — CID 89203715

IUPAC(3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one
SMILESCCCC[C@H](C)CC/C(C)=C/C=C(\C)C(=O)CC1CCc2cc(CC(N)C(C)COC)ccc2C1
InChIInChI=1S/C32H51NO2/c1-7-8-9-23(2)10-11-24(3)12-13-25(4)32(34)21-28-15-17-29-18-27(14-16-30(29)19-28)20-31(33)26(5)22-35-6/h12-14,16,18,23,26,28,31H,7-11,15,17,19-22,33H2,1-6H3/b24-12+,25-13+/t23-,26?,28?,31?/m0/s1
InChIKeyOZOLYVOTFICNRR-JYXLGJMLSA-N
MW481.77 g/mol
LogP7.40
Rot. Bonds15

About (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one

(3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one (PubChem CID 89203715) has the molecular formula C32H51NO2 and a molecular weight of 481.77 g/mol. Its IUPAC name is (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one
PubChem CID89203715
Molecular FormulaC32H51NO2
Molecular Weight481.77 g/mol
Exact Mass481.39
IUPAC Name(3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one
SMILESCCCC[C@H](C)CC/C(C)=C/C=C(\C)C(=O)CC1CCc2cc(CC(N)C(C)COC)ccc2C1
InChIInChI=1S/C32H51NO2/c1-7-8-9-23(2)10-11-24(3)12-13-25(4)32(34)21-28-15-17-29-18-27(14-16-30(29)19-28)20-31(33)26(5)22-35-6/h12-14,16,18,23,26,28,31H,7-11,15,17,19-22,33H2,1-6H3/b24-12+,25-13+/t23-,26?,28?,31?/m0/s1
InChIKeyOZOLYVOTFICNRR-JYXLGJMLSA-N
XLogP7.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one?
The IUPAC name of (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one (CID 89203715) is (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one.
What is the SMILES notation for (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one?
The canonical SMILES for (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one is CCCC[C@H](C)CC/C(C)=C/C=C(\C)C(=O)CC1CCc2cc(CC(N)C(C)COC)ccc2C1.
What is the InChIKey of (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one?
The InChIKey is OZOLYVOTFICNRR-JYXLGJMLSA-N. The full InChI is InChI=1S/C32H51NO2/c1-7-8-9-23(2)10-11-24(3)12-13-25(4)32(34)21-28-15-17-29-18-27(14-16-30(29)19-28)20-31(33)26(5)22-35-6/h12-14,16,18,23,26,28,31H,7-11,15,17,19-22,33H2,1-6H3/b24-12+,25-13+/t23-,26?,28?,31?/m0/s1.
What are the key properties of (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one?
(3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one has a molecular weight of 481.77 g/mol, XLogP of 7.40, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,9S)-1-[6-(2-amino-4-methoxy-3-methylbutyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,6,9-trimethyltrideca-3,5-dien-2-one is sourced from PubChem (CID 89203715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).