[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate

About [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate

[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate (PubChem CID 155552431) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name	[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
PubChem CID	155552431
Molecular Formula	C30H40O7
Molecular Weight	512.64 g/mol
Exact Mass	512.28
IUPAC Name	[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
SMILES	C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(C=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC
InChI	InChI=1S/C30H40O7/c1-9-15(3)26(33)36-25-18(6)29(35)21-11-17(5)23(32)20(21)12-19(14-31)13-22(29)24-28(7,8)30(24,25)37-27(34)16(4)10-2/h9,11,13-14,16,18,20-22,24-25,35H,10,12H2,1-8H3/b15-9+/t16-,18+,20+,21+,22-,24+,25+,29-,30+/m0/s1
InChIKey	PJUWIURCSRLCTK-ZJDHWYOQSA-N
XLogP	4.14
TPSA	106.97 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?

The IUPAC name of [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate (CID 155552431) is [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(C=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC.

What is the InChIKey of [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?

The InChIKey is PJUWIURCSRLCTK-ZJDHWYOQSA-N. The full InChI is InChI=1S/C30H40O7/c1-9-15(3)26(33)36-25-18(6)29(35)21-11-17(5)23(32)20(21)12-19(14-31)13-22(29)24-28(7,8)30(24,25)37-27(34)16(4)10-2/h9,11,13-14,16,18,20-22,24-25,35H,10,12H2,1-8H3/b15-9+/t16-,18+,20+,21+,22-,24+,25+,29-,30+/m0/s1.

What are the key properties of [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?

[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate has a molecular weight of 512.64 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 155552431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).