(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C29H35NO4 — CID 71761143

IUPAC(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOc1cc(/C=C/c2cc(OC)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C29H35NO4/c1-28(2)25-17-20-13-18(16-24(33-6)27(20)34-29(25,3)11-9-26(28)31)7-8-19-14-22-21(10-12-30(22)4)23(15-19)32-5/h7-8,10,12-16,25-26,31H,9,11,17H2,1-6H3/b8-7+/t25-,26-,29-/m1/s1
InChIKeyLWJJHEHKPJENFP-GEDZTWKOSA-N
MW461.60 g/mol
LogP5.86
Rot. Bonds4

About (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 71761143) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID71761143
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOc1cc(/C=C/c2cc(OC)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C29H35NO4/c1-28(2)25-17-20-13-18(16-24(33-6)27(20)34-29(25,3)11-9-26(28)31)7-8-19-14-22-21(10-12-30(22)4)23(15-19)32-5/h7-8,10,12-16,25-26,31H,9,11,17H2,1-6H3/b8-7+/t25-,26-,29-/m1/s1
InChIKeyLWJJHEHKPJENFP-GEDZTWKOSA-N
XLogP5.86
TPSA52.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 71761143) is (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COc1cc(/C=C/c2cc(OC)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is LWJJHEHKPJENFP-GEDZTWKOSA-N. The full InChI is InChI=1S/C29H35NO4/c1-28(2)25-17-20-13-18(16-24(33-6)27(20)34-29(25,3)11-9-26(28)31)7-8-19-14-22-21(10-12-30(22)4)23(15-19)32-5/h7-8,10,12-16,25-26,31H,9,11,17H2,1-6H3/b8-7+/t25-,26-,29-/m1/s1.
What are the key properties of (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 461.60 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1-methylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 71761143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).