[(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

C30H42O5 — CID 10480413

About [(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

[(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 (PubChem CID 10480413) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 10480413
• Molecular Formula: C30H42O5
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.30
• IUPAC Name: [(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
• SMILES: CCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)C1C(C[C@H]3C)C1(C)C
• InChI: InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11+,14-13+/t20-,21+,22?,24?,25-,27+,29+,30+/m1/s1
• InChIKey: JZIBSDBSLIKLEM-FFJBAXNESA-N
• XLogP: 5.09
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.09
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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)C1C(C[C@H]3C)C1(C)C.

What is the InChIKey of [(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?

The InChIKey is JZIBSDBSLIKLEM-FFJBAXNESA-N. The full InChI is InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11+,14-13+/t20-,21+,22?,24?,25-,27+,29+,30+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 482.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 10480413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).