[(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate

About [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate

[(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate (PubChem CID 162986118) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate.

Molecular Properties

Compound Name	[(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
PubChem CID	162986118
Molecular Formula	C31H38O9
Molecular Weight	554.64 g/mol
Exact Mass	554.25
IUPAC Name	[(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
SMILES	CC(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C(C)=C[C@@]34O[C@@]3(C[C@@H](C)[C@H]4O)C(=O)[C@@H]1C)C2(C)C
InChI	InChI=1S/C31H38O9/c1-15-13-30-26(34)16(2)14-31(30,40-30)27(35)17(3)24(38-19(5)33)21-22(29(21,6)7)25(23(15)37-18(4)32)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-26,34H,14H2,1-7H3/t16-,17-,21+,22-,23-,24+,25+,26-,30+,31+/m1/s1
InChIKey	LUZIRMMIUVNGNO-LRUIMSNPSA-N
XLogP	3.42
TPSA	128.73 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?

The IUPAC name of [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate (CID 162986118) is [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate.

What is the SMILES notation for [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?

The canonical SMILES for [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate is CC(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C(C)=C[C@@]34O[C@@]3(C[C@@H](C)[C@H]4O)C(=O)[C@@H]1C)C2(C)C.

What is the InChIKey of [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?

The InChIKey is LUZIRMMIUVNGNO-LRUIMSNPSA-N. The full InChI is InChI=1S/C31H38O9/c1-15-13-30-26(34)16(2)14-31(30,40-30)27(35)17(3)24(38-19(5)33)21-22(29(21,6)7)25(23(15)37-18(4)32)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-26,34H,14H2,1-7H3/t16-,17-,21+,22-,23-,24+,25+,26-,30+,31+/m1/s1.

What are the key properties of [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?

[(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate has a molecular weight of 554.64 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5R,7S,8S,9R,12S,13R,14R)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate is sourced from PubChem (CID 162986118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).