1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one

C30H34O8 — CID 71515968

IUPAC1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
SMILESCOc1c(OCC2CO2)cc2oc3cc(OCC4CO4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C30H34O8/c1-16(2)6-8-20-22(36-14-18-12-34-18)10-24-27(28(20)31)29(32)26-21(9-7-17(3)4)30(33-5)25(11-23(26)38-24)37-15-19-13-35-19/h6-7,10-11,18-19,31H,8-9,12-15H2,1-5H3
InChIKeyJRTKJBBVWOHUNM-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.23
Rot. Bonds11

About 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one

1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one (PubChem CID 71515968) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
PubChem CID71515968
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
SMILESCOc1c(OCC2CO2)cc2oc3cc(OCC4CO4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C30H34O8/c1-16(2)6-8-20-22(36-14-18-12-34-18)10-24-27(28(20)31)29(32)26-21(9-7-17(3)4)30(33-5)25(11-23(26)38-24)37-15-19-13-35-19/h6-7,10-11,18-19,31H,8-9,12-15H2,1-5H3
InChIKeyJRTKJBBVWOHUNM-UHFFFAOYSA-N
XLogP5.23
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one?
The IUPAC name of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one (CID 71515968) is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one.
What is the SMILES notation for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one?
The canonical SMILES for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one is COc1c(OCC2CO2)cc2oc3cc(OCC4CO4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one?
The InChIKey is JRTKJBBVWOHUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O8/c1-16(2)6-8-20-22(36-14-18-12-34-18)10-24-27(28(20)31)29(32)26-21(9-7-17(3)4)30(33-5)25(11-23(26)38-24)37-15-19-13-35-19/h6-7,10-11,18-19,31H,8-9,12-15H2,1-5H3.
What are the key properties of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one?
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one has a molecular weight of 522.59 g/mol, XLogP of 5.23, 11 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)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one is sourced from PubChem (CID 71515968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).