[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C36H50O6 — CID 10153130

About [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 10153130) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 10153130
• Molecular Formula: C36H50O6
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.36
• IUPAC Name: [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C36H50O6/c1-21-11-16-36(40-20-21)22(2)33-31(42-36)19-28-26-8-7-24-18-25(12-14-34(24,3)27(26)13-15-35(28,33)4)41-32(39)10-6-23-5-9-29(37)30(38)17-23/h5-6,9-10,17,21-22,24-28,31,33,37-38H,7-8,11-16,18-20H2,1-4H3/b10-6+/t21-,22-,24+,25-,26+,27-,28-,31-,33-,34-,35-,36+/m0/s1
• InChIKey: SQMWIRPLCQTLBQ-DQIPCGBJSA-N
• XLogP: 7.47
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 10153130) is [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is SQMWIRPLCQTLBQ-DQIPCGBJSA-N. The full InChI is InChI=1S/C36H50O6/c1-21-11-16-36(40-20-21)22(2)33-31(42-36)19-28-26-8-7-24-18-25(12-14-34(24,3)27(26)13-15-35(28,33)4)41-32(39)10-6-23-5-9-29(37)30(38)17-23/h5-6,9-10,17,21-22,24-28,31,33,37-38H,7-8,11-16,18-20H2,1-4H3/b10-6+/t21-,22-,24+,25-,26+,27-,28-,31-,33-,34-,35-,36+/m0/s1.

What are the key properties of [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 578.79 g/mol, XLogP of 7.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10153130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).