(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate

C28H34O9 — CID 163192406

IUPAC(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate
SMILESCOC1C(C)C2CC(=O)OC3CC4CCC(O)C(=O)C4(C)C(C1OC(=O)c1ccc4c(c1)OCO4)C32C
InChIInChI=1S/C28H34O9/c1-13-16-11-21(30)36-20-10-15-6-7-17(29)25(31)27(15,2)24(28(16,20)3)23(22(13)33-4)37-26(32)14-5-8-18-19(9-14)35-12-34-18/h5,8-9,13,15-17,20,22-24,29H,6-7,10-12H2,1-4H3
InChIKeyLTWXTBMMHUDLGU-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.91
Rot. Bonds3

About (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate

(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 163192406) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID163192406
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate
SMILESCOC1C(C)C2CC(=O)OC3CC4CCC(O)C(=O)C4(C)C(C1OC(=O)c1ccc4c(c1)OCO4)C32C
InChIInChI=1S/C28H34O9/c1-13-16-11-21(30)36-20-10-15-6-7-17(29)25(31)27(15,2)24(28(16,20)3)23(22(13)33-4)37-26(32)14-5-8-18-19(9-14)35-12-34-18/h5,8-9,13,15-17,20,22-24,29H,6-7,10-12H2,1-4H3
InChIKeyLTWXTBMMHUDLGU-UHFFFAOYSA-N
XLogP2.91
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate (CID 163192406) is (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate is COC1C(C)C2CC(=O)OC3CC4CCC(O)C(=O)C4(C)C(C1OC(=O)c1ccc4c(c1)OCO4)C32C.
What is the InChIKey of (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is LTWXTBMMHUDLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O9/c1-13-16-11-21(30)36-20-10-15-6-7-17(29)25(31)27(15,2)24(28(16,20)3)23(22(13)33-4)37-26(32)14-5-8-18-19(9-14)35-12-34-18/h5,8-9,13,15-17,20,22-24,29H,6-7,10-12H2,1-4H3.
What are the key properties of (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate?
(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 163192406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).