5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

C30H38O5 — CID 16721018

IUPAC5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCOc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1
InChIKeyBUFNPAYKUGAAAO-HLULBIOLSA-N
MW478.63 g/mol
LogP6.28
Rot. Bonds5

About 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 16721018) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID16721018
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCOc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1
InChIKeyBUFNPAYKUGAAAO-HLULBIOLSA-N
XLogP6.28
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol (CID 16721018) is 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol is COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
The InChIKey is BUFNPAYKUGAAAO-HLULBIOLSA-N. The full InChI is InChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1.
What are the key properties of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol has a molecular weight of 478.63 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 16721018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).