[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C31H46O9 — CID 11124585

IUPAC[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C31H46O9/c1-17(2)21-10-9-18(3)22-14-25(33)30(7)11-12-31(34-8,40-30)20(13-23(21)22)15-35-28-27(37-19(4)32)26-24(16-36-28)38-29(5,6)39-26/h9,11-13,17,21-28,33H,10,14-16H2,1-8H3/b20-13-/t21-,22+,23-,24+,25+,26+,27-,28+,30+,31-/m1/s1
InChIKeyDOTODWDFEZXLRD-HLSDCCKYSA-N
MW562.70 g/mol
LogP4.04
Rot. Bonds6

About [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 11124585) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID11124585
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C31H46O9/c1-17(2)21-10-9-18(3)22-14-25(33)30(7)11-12-31(34-8,40-30)20(13-23(21)22)15-35-28-27(37-19(4)32)26-24(16-36-28)38-29(5,6)39-26/h9,11-13,17,21-28,33H,10,14-16H2,1-8H3/b20-13-/t21-,22+,23-,24+,25+,26+,27-,28+,30+,31-/m1/s1
InChIKeyDOTODWDFEZXLRD-HLSDCCKYSA-N
XLogP4.04
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate 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

Fusicoccin
CID 447573
Fusicoccin C
CID 101306709
20-Methoxy-Fijianolide A
CID 56649407
CID 16220244
CID 16220244
CID 44418909
CID 44418909
CID 44418910
CID 44418910
CID 44418937
CID 44418937
CID 44418938
CID 44418938
CID 70691340
CID 70691340
Sarcaglaboside D
CID 11497571
Fijianolide F
CID 16757056
[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
CID 24770037

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 11124585) is [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is DOTODWDFEZXLRD-HLSDCCKYSA-N. The full InChI is InChI=1S/C31H46O9/c1-17(2)21-10-9-18(3)22-14-25(33)30(7)11-12-31(34-8,40-30)20(13-23(21)22)15-35-28-27(37-19(4)32)26-24(16-36-28)38-29(5,6)39-26/h9,11-13,17,21-28,33H,10,14-16H2,1-8H3/b20-13-/t21-,22+,23-,24+,25+,26+,27-,28+,30+,31-/m1/s1.
What are the key properties of [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 562.70 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 11124585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).