(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

C20H26O9 — CID 154585488

IUPAC(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@](O)([C@H](C)OC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C20H26O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1
InChIKeySJDDNCVEBCKPTR-QNZLSBQNSA-N
MW410.42 g/mol
LogP-0.94
Rot. Bonds3

About (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (PubChem CID 154585488) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione.

Molecular Properties

Compound Name(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
PubChem CID154585488
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@](O)([C@H](C)OC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C20H26O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1
InChIKeySJDDNCVEBCKPTR-QNZLSBQNSA-N
XLogP-0.94
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The IUPAC name of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (CID 154585488) is (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione.
What is the SMILES notation for (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The canonical SMILES for (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@](O)([C@H](C)OC)C(=O)O3)[C@]1(C)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The InChIKey is SJDDNCVEBCKPTR-QNZLSBQNSA-N. The full InChI is InChI=1S/C20H26O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione has a molecular weight of 410.42 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is sourced from PubChem (CID 154585488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).