[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate

C30H36O9 — CID 162938691

IUPAC[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate
SMILESC=C/C(=C\[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C)C(C)=O
InChIInChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30-/m0/s1
InChIKeyPHXNLVUWPCOMGG-XZHACOCXSA-N
MW540.61 g/mol
LogP3.39
Rot. Bonds7

About [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate

[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate (PubChem CID 162938691) has the molecular formula C30H36O9 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate
PubChem CID162938691
Molecular FormulaC30H36O9
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate
SMILESC=C/C(=C\[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C)C(C)=O
InChIInChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30-/m0/s1
InChIKeyPHXNLVUWPCOMGG-XZHACOCXSA-N
XLogP3.39
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate with MolForge

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Related Compounds

[(1R,2S,3S,4aS,6R,8R,8aS)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate
CID 10414921
(3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate
CID 162875931
[(2S,3S,4R,4aS,7R,8aR,9R)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
CID 23815276
[(1R,2R,4S,6S,7S,8R,9S,10S,11R,12S,13S)-6,7-diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl] benzoate
CID 10770905
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 101239984
[(1R,3R,5S,7S,8R,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate
CID 162989872
[(2R,3S,4S,4aS,4bS,7S,8aR,9S,10aS)-9-acetyloxy-4-benzoyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate
CID 163027267
(2,9-diacetyloxy-7-ethenyl-3,5,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl) benzoate
CID 85343551
(9-acetyloxy-7-ethenyl-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl) benzoate
CID 72758950
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 100974770
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7-acetyloxy-5-benzoyloxy-2-ethenyl-6,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 10919284
(4,9-diacetyloxy-3-benzoyloxy-10-hydroxy-2,6,6,14-tetramethyl-11,16-dioxo-5-tricyclo[8.6.0.02,7]hexadec-13-enyl) benzoate
CID 72818695

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate?
The IUPAC name of [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate (CID 162938691) is [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate is C=C/C(=C\[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C)C(C)=O.
What is the InChIKey of [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate?
The InChIKey is PHXNLVUWPCOMGG-XZHACOCXSA-N. The full InChI is InChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30-/m0/s1.
What are the key properties of [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate?
[(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate has a molecular weight of 540.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4aS,6R,8R,8aR)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate is sourced from PubChem (CID 162938691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).