(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one

C34H54O3 — CID 10984044

IUPAC(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C34H54O3/c1-25(2)13-9-14-27(5)15-10-16-28(6)17-11-18-29(7)19-12-20-31-23-33(35)37-34(36-31)24-30(8)21-22-32(34)26(3)4/h13,15,17,19,23,26,30,32H,9-12,14,16,18,20-22,24H2,1-8H3/b27-15+,28-17+,29-19+/t30-,32+,34+/m1/s1
InChIKeyNYLVQMCFOXKMKY-ZAEAMHQKSA-N
MW510.80 g/mol
LogP10.16
Rot. Bonds13

About (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one

(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 10984044) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID10984044
Molecular FormulaC34H54O3
Molecular Weight510.80 g/mol
Exact Mass510.41
IUPAC Name(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C34H54O3/c1-25(2)13-9-14-27(5)15-10-16-28(6)17-11-18-29(7)19-12-20-31-23-33(35)37-34(36-31)24-30(8)21-22-32(34)26(3)4/h13,15,17,19,23,26,30,32H,9-12,14,16,18,20-22,24H2,1-8H3/b27-15+,28-17+,29-19+/t30-,32+,34+/m1/s1
InChIKeyNYLVQMCFOXKMKY-ZAEAMHQKSA-N
XLogP10.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one with MolForge

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Related Compounds

(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10767394
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
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(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
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CID 162932378
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
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2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
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7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
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2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 87439428
trimethyl-[(2'S,5'R)-5'-methyl-2'-propan-2-yl-1-trimethylsilyloxyspiro[benzo[d][1,3]benzodioxepine-6,1'-cyclohexane]-11-yl]oxysilane
CID 10255368
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-6,10,18,22,26,30-hexaenyl)naphthalene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 10984044) is (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)O1.
What is the InChIKey of (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is NYLVQMCFOXKMKY-ZAEAMHQKSA-N. The full InChI is InChI=1S/C34H54O3/c1-25(2)13-9-14-27(5)15-10-16-28(6)17-11-18-29(7)19-12-20-31-23-33(35)37-34(36-31)24-30(8)21-22-32(34)26(3)4/h13,15,17,19,23,26,30,32H,9-12,14,16,18,20-22,24H2,1-8H3/b27-15+,28-17+,29-19+/t30-,32+,34+/m1/s1.
What are the key properties of (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 510.80 g/mol, XLogP of 10.16, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 10984044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).