[(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate

C33H38O10 — CID 44585421

IUPAC[(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate
SMILESC=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@H]4C[C@]3([C@@H](OC(C)=O)[C@H]12)C(C)(C)O4
InChIInChI=1S/C33H38O10/c1-16-22(37)14-24(39-18(3)34)32(8)26(16)28(40-19(4)35)33-15-23(43-31(33,6)7)17(2)25(33)27(29(32)41-20(5)36)42-30(38)21-12-10-9-11-13-21/h9-13,23-24,26-29H,1,14-15H2,2-8H3/t23-,24+,26+,27-,28+,29+,32-,33+/m1/s1
InChIKeyHSLXCYQESDPLCU-IBLIIHSQSA-N
MW594.66 g/mol
LogP4.06
Rot. Bonds5

About [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate

[(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate (PubChem CID 44585421) has the molecular formula C33H38O10 and a molecular weight of 594.66 g/mol. Its IUPAC name is [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate
PubChem CID44585421
Molecular FormulaC33H38O10
Molecular Weight594.66 g/mol
Exact Mass594.25
IUPAC Name[(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate
SMILESC=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@H]4C[C@]3([C@@H](OC(C)=O)[C@H]12)C(C)(C)O4
InChIInChI=1S/C33H38O10/c1-16-22(37)14-24(39-18(3)34)32(8)26(16)28(40-19(4)35)33-15-23(43-31(33,6)7)17(2)25(33)27(29(32)41-20(5)36)42-30(38)21-12-10-9-11-13-21/h9-13,23-24,26-29H,1,14-15H2,2-8H3/t23-,24+,26+,27-,28+,29+,32-,33+/m1/s1
InChIKeyHSLXCYQESDPLCU-IBLIIHSQSA-N
XLogP4.06
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate?
The IUPAC name of [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate (CID 44585421) is [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate is C=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@H]4C[C@]3([C@@H](OC(C)=O)[C@H]12)C(C)(C)O4.
What is the InChIKey of [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate?
The InChIKey is HSLXCYQESDPLCU-IBLIIHSQSA-N. The full InChI is InChI=1S/C33H38O10/c1-16-22(37)14-24(39-18(3)34)32(8)26(16)28(40-19(4)35)33-15-23(43-31(33,6)7)17(2)25(33)27(29(32)41-20(5)36)42-30(38)21-12-10-9-11-13-21/h9-13,23-24,26-29H,1,14-15H2,2-8H3/t23-,24+,26+,27-,28+,29+,32-,33+/m1/s1.
What are the key properties of [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate?
[(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate has a molecular weight of 594.66 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,7S,8S,9R,10R,13R)-2,7,9-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-oxo-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl] benzoate is sourced from PubChem (CID 44585421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).