[(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

C35H52O8 — CID 123953010

About [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

[(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate (PubChem CID 123953010) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate.

Molecular Properties

• Compound Name: [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
• PubChem CID: 123953010
• Molecular Formula: C35H52O8
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.37
• IUPAC Name: [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
• SMILES: CC=C(C)C(=O)O[C@@H]1[C@@H](C)[C@H]2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]23O)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
• InChI: InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-26(37)43-35-28(32(35,6)7)25-17-24(20-36)19-34(41)29(38)22(4)18-33(34,40)27(25)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25,27-28,30,36,40-41H,8,10-16,19-20H2,1-7H3/t23-,25+,27-,28+,30+,33+,34-,35+/m0/s1
• InChIKey: ZMXRCBDJCCDORJ-PKZUCQNSSA-N
• XLogP: 5.14
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?

The IUPAC name of [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate (CID 123953010) is [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate.

What is the SMILES notation for [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?

The canonical SMILES for [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate is CC=C(C)C(=O)O[C@@H]1[C@@H](C)[C@H]2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]23O)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC.

What is the InChIKey of [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?

The InChIKey is ZMXRCBDJCCDORJ-PKZUCQNSSA-N. The full InChI is InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-26(37)43-35-28(32(35,6)7)25-17-24(20-36)19-34(41)29(38)22(4)18-33(34,40)27(25)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25,27-28,30,36,40-41H,8,10-16,19-20H2,1-7H3/t23-,25+,27-,28+,30+,33+,34-,35+/m0/s1.

What are the key properties of [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?

[(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate has a molecular weight of 600.79 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate is sourced from PubChem (CID 123953010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).