(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione

C20H28O9 — CID 10070260

IUPAC(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
SMILESCO[C@@H]1[C@H](O)[C@@](O)(C(C)C)C2=C3[C@H](OC2=O)[C@@H](O)[C@]2(C[C@@H]([C@H](C)O)C(=O)O2)[C@@]31C
InChIInChI=1S/C20H28O9/c1-7(2)20(26)11-10-12(28-17(11)25)13(22)19(6-9(8(3)21)16(24)29-19)18(10,4)15(27-5)14(20)23/h7-9,12-15,21-23,26H,6H2,1-5H3/t8-,9-,12-,13+,14-,15+,18-,19+,20+/m0/s1
InChIKeyXUGKKUYTQAWQIW-IEAQSIQOSA-N
MW412.44 g/mol
LogP-0.95
Rot. Bonds3

About (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione

(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione (PubChem CID 10070260) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
PubChem CID10070260
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
SMILESCO[C@@H]1[C@H](O)[C@@](O)(C(C)C)C2=C3[C@H](OC2=O)[C@@H](O)[C@]2(C[C@@H]([C@H](C)O)C(=O)O2)[C@@]31C
InChIInChI=1S/C20H28O9/c1-7(2)20(26)11-10-12(28-17(11)25)13(22)19(6-9(8(3)21)16(24)29-19)18(10,4)15(27-5)14(20)23/h7-9,12-15,21-23,26H,6H2,1-5H3/t8-,9-,12-,13+,14-,15+,18-,19+,20+/m0/s1
InChIKeyXUGKKUYTQAWQIW-IEAQSIQOSA-N
XLogP-0.95
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
CID 10071934
Pysarone A
CID 146684411
(4R,7R,8S,9R,11S)-8,11-dihydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 132553828
(4R,7R,8R,9S,11S)-8,11-dihydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 137634622
(4R,7R,8S,11S)-8,11-dihydroxy-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 137652030
(4R,7R,8R,11S)-8,11-dihydroxy-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 137661022
(5R,6S,7aS,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one
CID 12097067
(5R,6S,7aR,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one
CID 12097235
Flammulinolide B
CID 57404404
Radianspene H
CID 101585008
Radianspene I
CID 101585009
Fusopoltide A
CID 139591255

Frequently Asked Questions

What is the IUPAC name of (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
The IUPAC name of (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione (CID 10070260) is (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione.
What is the SMILES notation for (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
The canonical SMILES for (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione is CO[C@@H]1[C@H](O)[C@@](O)(C(C)C)C2=C3[C@H](OC2=O)[C@@H](O)[C@]2(C[C@@H]([C@H](C)O)C(=O)O2)[C@@]31C.
What is the InChIKey of (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
The InChIKey is XUGKKUYTQAWQIW-IEAQSIQOSA-N. The full InChI is InChI=1S/C20H28O9/c1-7(2)20(26)11-10-12(28-17(11)25)13(22)19(6-9(8(3)21)16(24)29-19)18(10,4)15(27-5)14(20)23/h7-9,12-15,21-23,26H,6H2,1-5H3/t8-,9-,12-,13+,14-,15+,18-,19+,20+/m0/s1.
What are the key properties of (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione?
(3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione has a molecular weight of 412.44 g/mol, XLogP of -0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-[(1S)-1-hydroxyethyl]-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 10070260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).