[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

C31H38O8 — CID 155550684

IUPAC[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
SMILESC=C1[C@H](O)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C31H38O8/c1-16-13-22-23(30(22,6)7)14-24(34)18(3)27(37-19(4)32)25-26(38-29(36)21-11-9-8-10-12-21)17(2)15-31(25,28(16)35)39-20(5)33/h8-13,17,22-27,34H,3,14-15H2,1-2,4-7H3/b16-13+/t17-,22+,23-,24+,25+,26-,27-,31+/m0/s1
InChIKeyFFMFBMDSPOUUJB-KORXBCNZSA-N
MW538.64 g/mol
LogP4.21
Rot. Bonds4

About [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate (PubChem CID 155550684) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
PubChem CID155550684
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
SMILESC=C1[C@H](O)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C31H38O8/c1-16-13-22-23(30(22,6)7)14-24(34)18(3)27(37-19(4)32)25-26(38-29(36)21-11-9-8-10-12-21)17(2)15-31(25,28(16)35)39-20(5)33/h8-13,17,22-27,34H,3,14-15H2,1-2,4-7H3/b16-13+/t17-,22+,23-,24+,25+,26-,27-,31+/m0/s1
InChIKeyFFMFBMDSPOUUJB-KORXBCNZSA-N
XLogP4.21
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
The IUPAC name of [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate (CID 155550684) is [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate.
What is the SMILES notation for [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
The canonical SMILES for [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate is C=C1[C@H](O)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
The InChIKey is FFMFBMDSPOUUJB-KORXBCNZSA-N. The full InChI is InChI=1S/C31H38O8/c1-16-13-22-23(30(22,6)7)14-24(34)18(3)27(37-19(4)32)25-26(38-29(36)21-11-9-8-10-12-21)17(2)15-31(25,28(16)35)39-20(5)33/h8-13,17,22-27,34H,3,14-15H2,1-2,4-7H3/b16-13+/t17-,22+,23-,24+,25+,26-,27-,31+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate has a molecular weight of 538.64 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-9-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate is sourced from PubChem (CID 155550684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).