(2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C38H52O6 — CID 56656251

IUPAC(2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOCOc1cc(/C=C/c2cc(CO)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/C38H52O6/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/h10,12-14,18-21,34-35,39-40H,9,11,15-17,22-24H2,1-8H3/b14-13+,26-12+/t34-,35-,38-/m1/s1
InChIKeyIKPXIIIOPXQDHW-GFPUULJCSA-N
MW604.83 g/mol
LogP8.07
Rot. Bonds12

About (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 56656251) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID56656251
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name(2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOCOc1cc(/C=C/c2cc(CO)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/C38H52O6/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/h10,12-14,18-21,34-35,39-40H,9,11,15-17,22-24H2,1-8H3/b14-13+,26-12+/t34-,35-,38-/m1/s1
InChIKeyIKPXIIIOPXQDHW-GFPUULJCSA-N
XLogP8.07
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 56656251) is (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COCOc1cc(/C=C/c2cc(CO)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 (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is IKPXIIIOPXQDHW-GFPUULJCSA-N. The full InChI is InChI=1S/C38H52O6/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/h10,12-14,18-21,34-35,39-40H,9,11,15-17,22-24H2,1-8H3/b14-13+,26-12+/t34-,35-,38-/m1/s1.
What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 604.83 g/mol, XLogP of 8.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-5-(hydroxymethyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 56656251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).