methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate

C24H30O7 — CID 139587711

IUPACmethyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
SMILESC=C1[C@@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)C[C@H]1[C@@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@@]12C
InChIInChI=1S/C24H30O7/c1-12-21(4)11-15-22(5,24(12,19(28)30-7)18(27)17(21)26)9-8-13-14(23(15,6)29)10-16(25)31-20(13,2)3/h8,10,15,17,26,29H,1,9,11H2,2-7H3/t15-,17+,21-,22+,23+,24+/m1/s1
InChIKeyNFTKIUNNMLJEDD-SDWXISRUSA-N
MW430.50 g/mol
LogP2.02
Rot. Bonds1

About methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate

methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate (PubChem CID 139587711) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
PubChem CID139587711
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Namemethyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
SMILESC=C1[C@@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)C[C@H]1[C@@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@@]12C
InChIInChI=1S/C24H30O7/c1-12-21(4)11-15-22(5,24(12,19(28)30-7)18(27)17(21)26)9-8-13-14(23(15,6)29)10-16(25)31-20(13,2)3/h8,10,15,17,26,29H,1,9,11H2,2-7H3/t15-,17+,21-,22+,23+,24+/m1/s1
InChIKeyNFTKIUNNMLJEDD-SDWXISRUSA-N
XLogP2.02
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
The IUPAC name of methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate (CID 139587711) is methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate is C=C1[C@@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)C[C@H]1[C@@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@@]12C.
What is the InChIKey of methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
The InChIKey is NFTKIUNNMLJEDD-SDWXISRUSA-N. The full InChI is InChI=1S/C24H30O7/c1-12-21(4)11-15-22(5,24(12,19(28)30-7)18(27)17(21)26)9-8-13-14(23(15,6)29)10-16(25)31-20(13,2)3/h8,10,15,17,26,29H,1,9,11H2,2-7H3/t15-,17+,21-,22+,23+,24+/m1/s1.
What are the key properties of methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate?
methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate is sourced from PubChem (CID 139587711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).