methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate

C28H32O7 — CID 139317709

IUPACmethyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate
SMILESCOC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2C2OC(=O)[C@]3(C)C4CC4C(=O)[C@@]1(C)C23
InChIInChI=1S/C28H32O7/c1-12-14(13-6-7-33-11-13)9-17-20(12)27(3)18(10-19(29)32-5)28(4)22-21(24(27)34-17)35-25(31)26(22,2)16-8-15(16)23(28)30/h6-7,11,14-18,21-22,24H,8-10H2,1-5H3/t14-,15?,16?,17+,18+,21?,22?,24-,26-,27-,28-/m1/s1
InChIKeyXOHGAEGSZKOHOM-IBRAABPASA-N
MW480.56 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate

methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate (PubChem CID 139317709) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate
PubChem CID139317709
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Namemethyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate
SMILESCOC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2C2OC(=O)[C@]3(C)C4CC4C(=O)[C@@]1(C)C23
InChIInChI=1S/C28H32O7/c1-12-14(13-6-7-33-11-13)9-17-20(12)27(3)18(10-19(29)32-5)28(4)22-21(24(27)34-17)35-25(31)26(22,2)16-8-15(16)23(28)30/h6-7,11,14-18,21-22,24H,8-10H2,1-5H3/t14-,15?,16?,17+,18+,21?,22?,24-,26-,27-,28-/m1/s1
InChIKeyXOHGAEGSZKOHOM-IBRAABPASA-N
XLogP3.82
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate (CID 139317709) is methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate is COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2C2OC(=O)[C@]3(C)C4CC4C(=O)[C@@]1(C)C23.
What is the InChIKey of methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate?
The InChIKey is XOHGAEGSZKOHOM-IBRAABPASA-N. The full InChI is InChI=1S/C28H32O7/c1-12-14(13-6-7-33-11-13)9-17-20(12)27(3)18(10-19(29)32-5)28(4)22-21(24(27)34-17)35-25(31)26(22,2)16-8-15(16)23(28)30/h6-7,11,14-18,21-22,24H,8-10H2,1-5H3/t14-,15?,16?,17+,18+,21?,22?,24-,26-,27-,28-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate?
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate has a molecular weight of 480.56 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate is sourced from PubChem (CID 139317709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).