methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate

About methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate

methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate (PubChem CID 101252251) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate.

Molecular Properties

Compound Name	methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
PubChem CID	101252251
Molecular Formula	C30H38O9
Molecular Weight	542.63 g/mol
Exact Mass	542.25
IUPAC Name	methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
SMILES	COC(=O)[C@@]12C(OC(C)=O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@@]12C)OC4=O
InChI	InChI=1S/C30H38O9/c1-14-12-19-27(7,30(25(35)36-9)23(38-17(4)32)15(2)22(33)28(14,30)8)13-18-21-26(5,6)20(37-16(3)31)10-11-29(19,21)24(34)39-18/h12,18-21H,10-11,13H2,1-9H3/t18-,19-,20-,21?,27-,28-,29+,30+/m0/s1
InChIKey	HAPRYWWGELULRV-XJBXGWKUSA-N
XLogP	3.84
TPSA	122.27 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate?

The IUPAC name of methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate (CID 101252251) is methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate.

What is the SMILES notation for methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate?

The canonical SMILES for methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate is COC(=O)[C@@]12C(OC(C)=O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@@]12C)OC4=O.

What is the InChIKey of methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate?

The InChIKey is HAPRYWWGELULRV-XJBXGWKUSA-N. The full InChI is InChI=1S/C30H38O9/c1-14-12-19-27(7,30(25(35)36-9)23(38-17(4)32)15(2)22(33)28(14,30)8)13-18-21-26(5,6)20(37-16(3)31)10-11-29(19,21)24(34)39-18/h12,18-21H,10-11,13H2,1-9H3/t18-,19-,20-,21?,27-,28-,29+,30+/m0/s1.

What are the key properties of methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate?

methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate is sourced from PubChem (CID 101252251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).