(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

C32H39NO4 — CID 71744906

IUPAC(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESCOc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2[nH]cc(CC=C(C)C)c12
InChIInChI=1S/C32H39NO4/c1-19(2)7-10-22-18-33-24-14-21(16-26(36-6)29(22)24)9-8-20-13-23-17-27-31(3,4)28(35)11-12-32(27,5)37-30(23)25(34)15-20/h7-9,13-16,18,27-28,33-35H,10-12,17H2,1-6H3/b9-8+/t27-,28-,32-/m1/s1
InChIKeyAZFHALCDDLAGIQ-JTXVYZCNSA-N
MW501.67 g/mol
LogP7.05
Rot. Bonds5

About (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (PubChem CID 71744906) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
PubChem CID71744906
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESCOc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2[nH]cc(CC=C(C)C)c12
InChIInChI=1S/C32H39NO4/c1-19(2)7-10-22-18-33-24-14-21(16-26(36-6)29(22)24)9-8-20-13-23-17-27-31(3,4)28(35)11-12-32(27,5)37-30(23)25(34)15-20/h7-9,13-16,18,27-28,33-35H,10-12,17H2,1-6H3/b9-8+/t27-,28-,32-/m1/s1
InChIKeyAZFHALCDDLAGIQ-JTXVYZCNSA-N
XLogP7.05
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (CID 71744906) is (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.
What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2[nH]cc(CC=C(C)C)c12.
What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The InChIKey is AZFHALCDDLAGIQ-JTXVYZCNSA-N. The full InChI is InChI=1S/C32H39NO4/c1-19(2)7-10-22-18-33-24-14-21(16-26(36-6)29(22)24)9-8-20-13-23-17-27-31(3,4)28(35)11-12-32(27,5)37-30(23)25(34)15-20/h7-9,13-16,18,27-28,33-35H,10-12,17H2,1-6H3/b9-8+/t27-,28-,32-/m1/s1.
What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol has a molecular weight of 501.67 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is sourced from PubChem (CID 71744906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).