[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate

C33H48O7 — CID 162860208

IUPAC[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
SMILESCOC1OC(OC2C(O)C3C(C)CC(OC(C)=O)C4C(C)(C)CC2(C)C34O)C2(C)CC(C)(C)c3ccc(C)c1c32
InChIInChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3
InChIKeyPBKZIJVPGCDCOR-UHFFFAOYSA-N
MW556.74 g/mol
LogP5.07
Rot. Bonds4

About [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate

[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate (PubChem CID 162860208) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate.

Molecular Properties

Compound Name[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
PubChem CID162860208
Molecular FormulaC33H48O7
Molecular Weight556.74 g/mol
Exact Mass556.34
IUPAC Name[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
SMILESCOC1OC(OC2C(O)C3C(C)CC(OC(C)=O)C4C(C)(C)CC2(C)C34O)C2(C)CC(C)(C)c3ccc(C)c1c32
InChIInChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3
InChIKeyPBKZIJVPGCDCOR-UHFFFAOYSA-N
XLogP5.07
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
The IUPAC name of [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate (CID 162860208) is [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate.
What is the SMILES notation for [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
The canonical SMILES for [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate is COC1OC(OC2C(O)C3C(C)CC(OC(C)=O)C4C(C)(C)CC2(C)C34O)C2(C)CC(C)(C)c3ccc(C)c1c32.
What is the InChIKey of [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
The InChIKey is PBKZIJVPGCDCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3.
What are the key properties of [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
[2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate has a molecular weight of 556.74 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,11-dihydroxy-3-[(7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate is sourced from PubChem (CID 162860208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).