(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione

C25H34O7 — CID 102354388

IUPAC(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
SMILESCOC1=C(C(C)C)[C@H]2C/C=C(/C)[C@@H]3O[C@@](C)(O)[C@H]4C(=O)O/C(=C(\C)CC[C@]2(C)OC1=O)[C@@H]34
InChIInChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20+,24+,25-/m1/s1
InChIKeyBDGOANHBKYFDGC-OHCOVCQESA-N
MW446.54 g/mol
LogP3.78
Rot. Bonds2

About (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione

(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione (PubChem CID 102354388) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione.

Molecular Properties

Compound Name(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
PubChem CID102354388
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
SMILESCOC1=C(C(C)C)[C@H]2C/C=C(/C)[C@@H]3O[C@@](C)(O)[C@H]4C(=O)O/C(=C(\C)CC[C@]2(C)OC1=O)[C@@H]34
InChIInChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20+,24+,25-/m1/s1
InChIKeyBDGOANHBKYFDGC-OHCOVCQESA-N
XLogP3.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione with MolForge

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Related Compounds

(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
CID 102354386
(1Z,12E)-18-hydroxy-2,5,13,18-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,16-dione
CID 177489233
methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
CID 139590222
6-hydroxy-2-methoxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
CID 101414190
[(1S,4E,9S,11Z,14R)-9-hydroxy-1,4,11-trimethyl-7,17-dioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11,15-trien-10-yl] acetate
CID 139587602
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162933298
8-(1-hydroxyethyl)-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 162935118
(4E,8R,9R,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 163187609
(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
CID 162935126
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate
CID 134864723
6,8-dimethyltricyclo[4.4.0.02,7]dec-8-en-3-one
CID 130038331

Frequently Asked Questions

What is the IUPAC name of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
The IUPAC name of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione (CID 102354388) is (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione.
What is the SMILES notation for (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
The canonical SMILES for (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione is COC1=C(C(C)C)[C@H]2C/C=C(/C)[C@@H]3O[C@@](C)(O)[C@H]4C(=O)O/C(=C(\C)CC[C@]2(C)OC1=O)[C@@H]34.
What is the InChIKey of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
The InChIKey is BDGOANHBKYFDGC-OHCOVCQESA-N. The full InChI is InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20+,24+,25-/m1/s1.
What are the key properties of (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione?
(1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione has a molecular weight of 446.54 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5S,10R,12Z,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione is sourced from PubChem (CID 102354388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).