[(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate

C29H38O9 — CID 162917322

IUPAC[(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate
SMILESCC(=O)OC(c1ccoc1)C1(C)CCC(=O)C2(O)C1CC1(C(C)C)OC2C2(O1)C(=O)C(C)=CC(C)(C)C2O
InChIInChI=1S/C29H38O9/c1-15(2)27-13-19-26(7,22(36-17(4)30)18-9-11-35-14-18)10-8-20(31)28(19,34)24(37-27)29(38-27)21(32)16(3)12-25(5,6)23(29)33/h9,11-12,14-15,19,22-24,33-34H,8,10,13H2,1-7H3
InChIKeyNPNVDTIYTZAFLS-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.43
Rot. Bonds4

About [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate

[(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate (PubChem CID 162917322) has the molecular formula C29H38O9 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate.

Molecular Properties

Compound Name[(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate
PubChem CID162917322
Molecular FormulaC29H38O9
Molecular Weight530.61 g/mol
Exact Mass530.25
IUPAC Name[(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate
SMILESCC(=O)OC(c1ccoc1)C1(C)CCC(=O)C2(O)C1CC1(C(C)C)OC2C2(O1)C(=O)C(C)=CC(C)(C)C2O
InChIInChI=1S/C29H38O9/c1-15(2)27-13-19-26(7,22(36-17(4)30)18-9-11-35-14-18)10-8-20(31)28(19,34)24(37-27)29(38-27)21(32)16(3)12-25(5,6)23(29)33/h9,11-12,14-15,19,22-24,33-34H,8,10,13H2,1-7H3
InChIKeyNPNVDTIYTZAFLS-UHFFFAOYSA-N
XLogP3.43
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate?
The IUPAC name of [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate (CID 162917322) is [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate.
What is the SMILES notation for [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate?
The canonical SMILES for [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate is CC(=O)OC(c1ccoc1)C1(C)CCC(=O)C2(O)C1CC1(C(C)C)OC2C2(O1)C(=O)C(C)=CC(C)(C)C2O.
What is the InChIKey of [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate?
The InChIKey is NPNVDTIYTZAFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O9/c1-15(2)27-13-19-26(7,22(36-17(4)30)18-9-11-35-14-18)10-8-20(31)28(19,34)24(37-27)29(38-27)21(32)16(3)12-25(5,6)23(29)33/h9,11-12,14-15,19,22-24,33-34H,8,10,13H2,1-7H3.
What are the key properties of [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate?
[(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate has a molecular weight of 530.61 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4'-dihydroxy-1',3',3',6-tetramethyl-3,6'-dioxo-9-propan-2-ylspiro[10,12-dioxatricyclo[7.2.1.02,7]dodecane-11,5'-cyclohexene]-6-yl)-(furan-3-yl)methyl] acetate is sourced from PubChem (CID 162917322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).