methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate

C30H40O10 — CID 139585192

IUPACmethyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3O[C@@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]2(C)C[C@@H]1OC(=O)[C@]42CC[C@H](OC(C)=O)C(C)(C)C12
InChIInChI=1S/C30H40O10/c1-14-12-29-25(6,13-17-19-24(4,5)18(37-15(2)31)10-11-28(19,29)22(33)39-17)30(23(34)36-9)21(40-29)27(8,35)20(26(14,30)7)38-16(3)32/h12,17-21,35H,10-11,13H2,1-9H3/t17-,18-,19?,20+,21+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyZQXFXWHQLCPIFT-IVXGRDPASA-N
MW560.64 g/mol
LogP2.64
Rot. Bonds3

About methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate

methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate (PubChem CID 139585192) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
PubChem CID139585192
Molecular FormulaC30H40O10
Molecular Weight560.64 g/mol
Exact Mass560.26
IUPAC Namemethyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3O[C@@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]2(C)C[C@@H]1OC(=O)[C@]42CC[C@H](OC(C)=O)C(C)(C)C12
InChIInChI=1S/C30H40O10/c1-14-12-29-25(6,13-17-19-24(4,5)18(37-15(2)31)10-11-28(19,29)22(33)39-17)30(23(34)36-9)21(40-29)27(8,35)20(26(14,30)7)38-16(3)32/h12,17-21,35H,10-11,13H2,1-9H3/t17-,18-,19?,20+,21+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyZQXFXWHQLCPIFT-IVXGRDPASA-N
XLogP2.64
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate?
The IUPAC name of methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate (CID 139585192) is methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate is COC(=O)[C@@]12[C@@H]3O[C@@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]2(C)C[C@@H]1OC(=O)[C@]42CC[C@H](OC(C)=O)C(C)(C)C12.
What is the InChIKey of methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate?
The InChIKey is ZQXFXWHQLCPIFT-IVXGRDPASA-N. The full InChI is InChI=1S/C30H40O10/c1-14-12-29-25(6,13-17-19-24(4,5)18(37-15(2)31)10-11-28(19,29)22(33)39-17)30(23(34)36-9)21(40-29)27(8,35)20(26(14,30)7)38-16(3)32/h12,17-21,35H,10-11,13H2,1-9H3/t17-,18-,19?,20+,21+,25-,26-,27+,28+,29-,30+/m0/s1.
What are the key properties of methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate?
methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate has a molecular weight of 560.64 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate is sourced from PubChem (CID 139585192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).