[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate

C30H42O6 — CID 176514982

IUPAC[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
SMILESCCCCC/C=C/C=C/C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)CC1C2C1(C)C
InChIInChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22?,24?,25+,26-,29+,30-/m1/s1
InChIKeyPDJLXCBLDTYKBP-LXGSWJCESA-N
MW498.66 g/mol
LogP4.06
Rot. Bonds8

About [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate

[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate (PubChem CID 176514982) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate.

Molecular Properties

Compound Name[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
PubChem CID176514982
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
SMILESCCCCC/C=C/C=C/C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)CC1C2C1(C)C
InChIInChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22?,24?,25+,26-,29+,30-/m1/s1
InChIKeyPDJLXCBLDTYKBP-LXGSWJCESA-N
XLogP4.06
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate with MolForge

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Related Compounds

[(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
CID 11576921
[(4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
CID 102074883
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 162890342
[(1S,4S,5S,6R,9S,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
CID 10480413
[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate
CID 162890418
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 118177728
[(1S,5S,9S,10R,12R,14R)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
CID 177475572
(1S,4S,5R,6R,9S,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 131675184
[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate
CID 71523420
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 14890529
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 130252566
(1S,4S,5R,6S,9S,10R,12R,14R)-4-decoxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 162953279

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate?
The IUPAC name of [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate (CID 176514982) is [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate.
What is the SMILES notation for [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate?
The canonical SMILES for [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate is CCCCC/C=C/C=C/C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)CC1C2C1(C)C.
What is the InChIKey of [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate?
The InChIKey is PDJLXCBLDTYKBP-LXGSWJCESA-N. The full InChI is InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22?,24?,25+,26-,29+,30-/m1/s1.
What are the key properties of [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate?
[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate has a molecular weight of 498.66 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate is sourced from PubChem (CID 176514982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).