[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C23H34O8 — CID 71579128

IUPAC[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C(=O)[C@@H]3O)C(C)(C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C23H34O8/c1-10(24)31-13-6-11-8-23(19(28)12(11)9-30-5)17(13)22(4)15(26)7-14(25)21(2,3)18(22)16(27)20(23)29/h11-15,17-18,20,25-26,29H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18-,20+,22+,23+/m1/s1
InChIKeyMDENNICXVBURAU-AZABVYRPSA-N
MW438.52 g/mol
LogP0.49
Rot. Bonds3

About [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 71579128) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID71579128
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C(=O)[C@@H]3O)C(C)(C)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C23H34O8/c1-10(24)31-13-6-11-8-23(19(28)12(11)9-30-5)17(13)22(4)15(26)7-14(25)21(2,3)18(22)16(27)20(23)29/h11-15,17-18,20,25-26,29H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18-,20+,22+,23+/m1/s1
InChIKeyMDENNICXVBURAU-AZABVYRPSA-N
XLogP0.49
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 71579128) is [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C(=O)[C@@H]3O)C(C)(C)[C@@H](O)C[C@@H]1O.
What is the InChIKey of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is MDENNICXVBURAU-AZABVYRPSA-N. The full InChI is InChI=1S/C23H34O8/c1-10(24)31-13-6-11-8-23(19(28)12(11)9-30-5)17(13)22(4)15(26)7-14(25)21(2,3)18(22)16(27)20(23)29/h11-15,17-18,20,25-26,29H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18-,20+,22+,23+/m1/s1.
What are the key properties of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 438.52 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14R)-2,6,8-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 71579128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).