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

C20H28O9 — CID 154585435

IUPAC(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESCO[C@@H](C)[C@@]1(O)C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@H]([C@H]3C(C)C)[C@@H](O)[C@]12C
InChIInChI=1S/C20H28O9/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/h7-14,21,24-25H,6H2,1-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1
InChIKeyGYLVJXZPOTYBBV-QNZLSBQNSA-N
MW412.44 g/mol
LogP-0.86
Rot. Bonds3

About (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (PubChem CID 154585435) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
PubChem CID154585435
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
SMILESCO[C@@H](C)[C@@]1(O)C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@H]([C@H]3C(C)C)[C@@H](O)[C@]12C
InChIInChI=1S/C20H28O9/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/h7-14,21,24-25H,6H2,1-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1
InChIKeyGYLVJXZPOTYBBV-QNZLSBQNSA-N
XLogP-0.86
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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

Related Compounds

Anisatin
CID 115121
Tutin
CID 75729
Picrotin
CID 442291
Austrobuxusin F
CID 154585420
Austrobuxusin L
CID 162661227
Picrotin, analytical standard
CID 4815
Pretoxin
CID 154585521
Veranisatin A
CID 127870
Veranisatin B
CID 127871
Majucin
CID 3086559
Austrobuxusin I
CID 154585418
epi-Austrobuxusin G
CID 154585427

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione (CID 154585435) is (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is CO[C@@H](C)[C@@]1(O)C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@H]([C@H]3C(C)C)[C@@H](O)[C@]12C.
What is the InChIKey of (1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione?
The InChIKey is GYLVJXZPOTYBBV-QNZLSBQNSA-N. The full InChI is InChI=1S/C20H28O9/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/h7-14,21,24-25H,6H2,1-5H3/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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione has a molecular weight of 412.44 g/mol, XLogP of -0.86, 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,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione is sourced from PubChem (CID 154585435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).