[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate

C26H34O8 — CID 162419633

IUPAC[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate
SMILESCOC1(OC)C(=O)[C@@H]2C=C[C@]13C[C@@H](OC(C)=O)[C@H]1C(=CCCC14COC(C)(C)OC4)C(=O)[C@H]3C2
InChIInChI=1S/C26H34O8/c1-15(27)34-19-12-25-10-8-16(22(29)26(25,30-4)31-5)11-18(25)21(28)17-7-6-9-24(20(17)19)13-32-23(2,3)33-14-24/h7-8,10,16,18-20H,6,9,11-14H2,1-5H3/t16-,18-,19-,20-,25-/m1/s1
InChIKeyJYMXIXVZQXFOMB-JKSLYCOKSA-N
MW474.55 g/mol
LogP2.75
Rot. Bonds3

About [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate

[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate (PubChem CID 162419633) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate.

Molecular Properties

Compound Name[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate
PubChem CID162419633
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate
SMILESCOC1(OC)C(=O)[C@@H]2C=C[C@]13C[C@@H](OC(C)=O)[C@H]1C(=CCCC14COC(C)(C)OC4)C(=O)[C@H]3C2
InChIInChI=1S/C26H34O8/c1-15(27)34-19-12-25-10-8-16(22(29)26(25,30-4)31-5)11-18(25)21(28)17-7-6-9-24(20(17)19)13-32-23(2,3)33-14-24/h7-8,10,16,18-20H,6,9,11-14H2,1-5H3/t16-,18-,19-,20-,25-/m1/s1
InChIKeyJYMXIXVZQXFOMB-JKSLYCOKSA-N
XLogP2.75
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate?
The IUPAC name of [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate (CID 162419633) is [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate.
What is the SMILES notation for [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate?
The canonical SMILES for [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate is COC1(OC)C(=O)[C@@H]2C=C[C@]13C[C@@H](OC(C)=O)[C@H]1C(=CCCC14COC(C)(C)OC4)C(=O)[C@H]3C2.
What is the InChIKey of [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate?
The InChIKey is JYMXIXVZQXFOMB-JKSLYCOKSA-N. The full InChI is InChI=1S/C26H34O8/c1-15(27)34-19-12-25-10-8-16(22(29)26(25,30-4)31-5)11-18(25)21(28)17-7-6-9-24(20(17)19)13-32-23(2,3)33-14-24/h7-8,10,16,18-20H,6,9,11-14H2,1-5H3/t16-,18-,19-,20-,25-/m1/s1.
What are the key properties of [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate?
[(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate has a molecular weight of 474.55 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,3'R,4'R,11'S,13'S)-16',16'-dimethoxy-2,2-dimethyl-10',17'-dioxospiro[1,3-dioxane-5,5'-tetracyclo[11.2.2.01,11.04,9]heptadeca-8,14-diene]-3'-yl] acetate is sourced from PubChem (CID 162419633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).