[(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate

C20H24O7 — CID 162860922

IUPAC[(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@@H](O)[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C20H24O7/c1-6-7(2)18(23)25-15-8(3)10-12(20(5)17(27-20)14(10)22)16-11(13(15)21)9(4)19(24)26-16/h6,11-17,21-22H,4H2,1-3,5H3/b7-6-/t11-,12+,13-,14-,15-,16+,17+,20-/m1/s1
InChIKeyUIXYMAJVRZFHBB-BNXDUPIJSA-N
MW376.41 g/mol
LogP0.80
Rot. Bonds2

About [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162860922) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID162860922
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@@H](O)[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C20H24O7/c1-6-7(2)18(23)25-15-8(3)10-12(20(5)17(27-20)14(10)22)16-11(13(15)21)9(4)19(24)26-16/h6,11-17,21-22H,4H2,1-3,5H3/b7-6-/t11-,12+,13-,14-,15-,16+,17+,20-/m1/s1
InChIKeyUIXYMAJVRZFHBB-BNXDUPIJSA-N
XLogP0.80
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate (CID 162860922) is [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@@H](O)[C@@H]3O[C@]3(C)[C@@H]12.
What is the InChIKey of [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is UIXYMAJVRZFHBB-BNXDUPIJSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-7(2)18(23)25-15-8(3)10-12(20(5)17(27-20)14(10)22)16-11(13(15)21)9(4)19(24)26-16/h6,11-17,21-22H,4H2,1-3,5H3/b7-6-/t11-,12+,13-,14-,15-,16+,17+,20-/m1/s1.
What are the key properties of [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R,8R,11R,12S,14R)-7,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162860922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).