1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one

C42H54O8 — CID 89435708

IUPAC1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one
SMILESC=C/C=C(\C)OCCCCOc1cc2oc3cc(OCCCCOC(=C)/C=C\C)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
InChIInChI=1S/C42H54O8/c1-10-16-30(7)46-22-12-14-24-48-34-26-36-39(40(43)32(34)20-18-28(3)4)41(44)38-33(21-19-29(5)6)42(45-9)37(27-35(38)50-36)49-25-15-13-23-47-31(8)17-11-2/h10-11,16-19,26-27,43H,2,7,12-15,20-25H2,1,3-6,8-9H3/b16-10-,31-17+
InChIKeySETHFKUQIUVBHW-LLWWYYPFSA-N
MW686.89 g/mol
LogP10.21
Rot. Bonds21

About 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one

1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one (PubChem CID 89435708) has the molecular formula C42H54O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one
PubChem CID89435708
Molecular FormulaC42H54O8
Molecular Weight686.89 g/mol
Exact Mass686.38
IUPAC Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one
SMILESC=C/C=C(\C)OCCCCOc1cc2oc3cc(OCCCCOC(=C)/C=C\C)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
InChIInChI=1S/C42H54O8/c1-10-16-30(7)46-22-12-14-24-48-34-26-36-39(40(43)32(34)20-18-28(3)4)41(44)38-33(21-19-29(5)6)42(45-9)37(27-35(38)50-36)49-25-15-13-23-47-31(8)17-11-2/h10-11,16-19,26-27,43H,2,7,12-15,20-25H2,1,3-6,8-9H3/b16-10-,31-17+
InChIKeySETHFKUQIUVBHW-LLWWYYPFSA-N
XLogP10.21
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one?
The IUPAC name of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one (CID 89435708) is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one.
What is the SMILES notation for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one?
The canonical SMILES for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one is C=C/C=C(\C)OCCCCOc1cc2oc3cc(OCCCCOC(=C)/C=C\C)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC.
What is the InChIKey of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one?
The InChIKey is SETHFKUQIUVBHW-LLWWYYPFSA-N. The full InChI is InChI=1S/C42H54O8/c1-10-16-30(7)46-22-12-14-24-48-34-26-36-39(40(43)32(34)20-18-28(3)4)41(44)38-33(21-19-29(5)6)42(45-9)37(27-35(38)50-36)49-25-15-13-23-47-31(8)17-11-2/h10-11,16-19,26-27,43H,2,7,12-15,20-25H2,1,3-6,8-9H3/b16-10-,31-17+.
What are the key properties of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one?
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one has a molecular weight of 686.89 g/mol, XLogP of 10.21, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one is sourced from PubChem (CID 89435708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).