(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde

C38H50O6 — CID 57402352

IUPAC(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde
SMILESCOCOc1cc(/C=C/c2cc(C=O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc(OC)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C38H50O6/c1-25(2)10-9-11-26(3)12-15-31-32(42-8)20-28(21-33(31)43-24-41-7)14-13-27-18-29-22-34-37(4,5)35(40)16-17-38(34,6)44-36(29)30(19-27)23-39/h10,12-14,18-21,23,34-35,40H,9,11,15-17,22,24H2,1-8H3/b14-13+,26-12+/t34-,35-,38-/m1/s1
InChIKeyAHVXXAZQIYOVOE-GFPUULJCSA-N
MW602.81 g/mol
LogP8.39
Rot. Bonds12

About (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde

(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde (PubChem CID 57402352) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde.

Molecular Properties

Compound Name(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde
PubChem CID57402352
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde
SMILESCOCOc1cc(/C=C/c2cc(C=O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc(OC)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C38H50O6/c1-25(2)10-9-11-26(3)12-15-31-32(42-8)20-28(21-33(31)43-24-41-7)14-13-27-18-29-22-34-37(4,5)35(40)16-17-38(34,6)44-36(29)30(19-27)23-39/h10,12-14,18-21,23,34-35,40H,9,11,15-17,22,24H2,1-8H3/b14-13+,26-12+/t34-,35-,38-/m1/s1
InChIKeyAHVXXAZQIYOVOE-GFPUULJCSA-N
XLogP8.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde 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 (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde?
The IUPAC name of (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde (CID 57402352) is (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde.
What is the SMILES notation for (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde?
The canonical SMILES for (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde is COCOc1cc(/C=C/c2cc(C=O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc(OC)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde?
The InChIKey is AHVXXAZQIYOVOE-GFPUULJCSA-N. The full InChI is InChI=1S/C38H50O6/c1-25(2)10-9-11-26(3)12-15-31-32(42-8)20-28(21-33(31)43-24-41-7)14-13-27-18-29-22-34-37(4,5)35(40)16-17-38(34,6)44-36(29)30(19-27)23-39/h10,12-14,18-21,23,34-35,40H,9,11,15-17,22,24H2,1-8H3/b14-13+,26-12+/t34-,35-,38-/m1/s1.
What are the key properties of (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde?
(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde has a molecular weight of 602.81 g/mol, XLogP of 8.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde is sourced from PubChem (CID 57402352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).