methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate

C23H36O7 — CID 11683278

IUPACmethyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C2=CC[C@@H](O)[C@@](C)(CC[C@@H]1/C(=C\CC(O)C(C)(C)O)COC(C)=O)C2
InChIInChI=1S/C23H36O7/c1-14(24)30-13-16(7-8-18(25)22(2,3)28)17-10-11-23(4)12-15(6-9-19(23)26)20(17)21(27)29-5/h6-7,17-20,25-26,28H,8-13H2,1-5H3/b16-7-/t17-,18?,19-,20+,23+/m1/s1
InChIKeySKUXBRSPQCLBOB-UIVDZBMSSA-N
MW424.53 g/mol
LogP2.28
Rot. Bonds7

About methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate

methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate (PubChem CID 11683278) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate
PubChem CID11683278
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namemethyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C2=CC[C@@H](O)[C@@](C)(CC[C@@H]1/C(=C\CC(O)C(C)(C)O)COC(C)=O)C2
InChIInChI=1S/C23H36O7/c1-14(24)30-13-16(7-8-18(25)22(2,3)28)17-10-11-23(4)12-15(6-9-19(23)26)20(17)21(27)29-5/h6-7,17-20,25-26,28H,8-13H2,1-5H3/b16-7-/t17-,18?,19-,20+,23+/m1/s1
InChIKeySKUXBRSPQCLBOB-UIVDZBMSSA-N
XLogP2.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate?
The IUPAC name of methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate (CID 11683278) is methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate?
The canonical SMILES for methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate is COC(=O)[C@H]1C2=CC[C@@H](O)[C@@](C)(CC[C@@H]1/C(=C\CC(O)C(C)(C)O)COC(C)=O)C2.
What is the InChIKey of methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate?
The InChIKey is SKUXBRSPQCLBOB-UIVDZBMSSA-N. The full InChI is InChI=1S/C23H36O7/c1-14(24)30-13-16(7-8-18(25)22(2,3)28)17-10-11-23(4)12-15(6-9-19(23)26)20(17)21(27)29-5/h6-7,17-20,25-26,28H,8-13H2,1-5H3/b16-7-/t17-,18?,19-,20+,23+/m1/s1.
What are the key properties of methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate?
methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,6S,7R)-3-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate is sourced from PubChem (CID 11683278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).