(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione

C20H30O10 — CID 101257708

IUPAC(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione
SMILESCO[C@@H]1[C@H](O)[C@H](C(C)(C)O)[C@@H]2C(=O)O[C@H]3[C@H](O)[C@@]4(C[C@H](C(C)O)C(=O)O4)[C@@]1(C)[C@]32O
InChIInChI=1S/C20H30O10/c1-7(21)8-6-19(30-15(8)24)12(23)14-20(27)10(16(25)29-14)9(17(2,3)26)11(22)13(28-5)18(19,20)4/h7-14,21-23,26-27H,6H2,1-5H3/t7?,8-,9-,10-,11-,12+,13-,14+,18+,19+,20-/m1/s1
InChIKeyCPRHEFQXRLGQGW-YZYYOIJGSA-N
MW430.45 g/mol
LogP-1.90
Rot. Bonds3

About (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione

(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione (PubChem CID 101257708) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione
PubChem CID101257708
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione
SMILESCO[C@@H]1[C@H](O)[C@H](C(C)(C)O)[C@@H]2C(=O)O[C@H]3[C@H](O)[C@@]4(C[C@H](C(C)O)C(=O)O4)[C@@]1(C)[C@]32O
InChIInChI=1S/C20H30O10/c1-7(21)8-6-19(30-15(8)24)12(23)14-20(27)10(16(25)29-14)9(17(2,3)26)11(22)13(28-5)18(19,20)4/h7-14,21-23,26-27H,6H2,1-5H3/t7?,8-,9-,10-,11-,12+,13-,14+,18+,19+,20-/m1/s1
InChIKeyCPRHEFQXRLGQGW-YZYYOIJGSA-N
XLogP-1.90
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione?
The IUPAC name of (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione (CID 101257708) is (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione.
What is the SMILES notation for (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione?
The canonical SMILES for (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione is CO[C@@H]1[C@H](O)[C@H](C(C)(C)O)[C@@H]2C(=O)O[C@H]3[C@H](O)[C@@]4(C[C@H](C(C)O)C(=O)O4)[C@@]1(C)[C@]32O.
What is the InChIKey of (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione?
The InChIKey is CPRHEFQXRLGQGW-YZYYOIJGSA-N. The full InChI is InChI=1S/C20H30O10/c1-7(21)8-6-19(30-15(8)24)12(23)14-20(27)10(16(25)29-14)9(17(2,3)26)11(22)13(28-5)18(19,20)4/h7-14,21-23,26-27H,6H2,1-5H3/t7?,8-,9-,10-,11-,12+,13-,14+,18+,19+,20-/m1/s1.
What are the key properties of (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione?
(1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione has a molecular weight of 430.45 g/mol, XLogP of -1.90, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4S,5S,6R,7R,8S,9R,10R,11S)-5,9,11-trihydroxy-3'-(1-hydroxyethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methylspiro[3-oxatricyclo[5.3.1.04,11]undecane-6,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 101257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).