[(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

C29H40O5 — CID 177475572

About [(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

[(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 (PubChem CID 177475572) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 177475572
• Molecular Formula: C29H40O5
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.29
• IUPAC Name: [(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
• SMILES: CCCCC/C=C\C=C\C(=O)OC1=C[C@H]2C(=O)[C@]3(C=C(C)C[C@@]3(O)C1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
• InChI: InChI=1S/C29H40O5/c1-6-7-8-9-10-11-12-13-23(30)34-22-15-20-24-21(27(24,4)5)14-19(3)28(25(20)31)16-18(2)17-29(28,33)26(22)32/h10-13,15-16,19-21,24,26,32-33H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,20-,21-,24+,26?,28+,29-/m1/s1
• InChIKey: DRGZAVCEWRPVCH-WTKJVLBYSA-N
• XLogP: 5.05
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCC/C=C\C=C\C(=O)OC1=C[C@H]2C(=O)[C@]3(C=C(C)C[C@@]3(O)C1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C.

What is the InChIKey of [(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?

The InChIKey is DRGZAVCEWRPVCH-WTKJVLBYSA-N. The full InChI is InChI=1S/C29H40O5/c1-6-7-8-9-10-11-12-13-23(30)34-22-15-20-24-21(27(24,4)5)14-19(3)28(25(20)31)16-18(2)17-29(28,33)26(22)32/h10-13,15-16,19-21,24,26,32-33H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,20-,21-,24+,26?,28+,29-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 468.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 177475572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).