[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate

C32H44O9 — CID 155064425

IUPAC[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1)C(C)C
InChIInChI=1S/C32H44O9/c1-20(2)17-26(21(3)4)31(36)40-15-12-29(35)28(34)11-14-38-25-10-7-23-18-27(32(37)41-30(23)19-25)22-5-8-24(9-6-22)39-16-13-33/h5-10,18-21,23,26,28-30,33-35H,11-17H2,1-4H3
InChIKeyRQOQHCBNFKAGPV-UHFFFAOYSA-N
MW572.70 g/mol
LogP3.82
Rot. Bonds16

About [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate

[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate (PubChem CID 155064425) has the molecular formula C32H44O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate
PubChem CID155064425
Molecular FormulaC32H44O9
Molecular Weight572.70 g/mol
Exact Mass572.30
IUPAC Name[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1)C(C)C
InChIInChI=1S/C32H44O9/c1-20(2)17-26(21(3)4)31(36)40-15-12-29(35)28(34)11-14-38-25-10-7-23-18-27(32(37)41-30(23)19-25)22-5-8-24(9-6-22)39-16-13-33/h5-10,18-21,23,26,28-30,33-35H,11-17H2,1-4H3
InChIKeyRQOQHCBNFKAGPV-UHFFFAOYSA-N
XLogP3.82
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate (CID 155064425) is [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate is CC(C)CC(C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1)C(C)C.
What is the InChIKey of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate?
The InChIKey is RQOQHCBNFKAGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O9/c1-20(2)17-26(21(3)4)31(36)40-15-12-29(35)28(34)11-14-38-25-10-7-23-18-27(32(37)41-30(23)19-25)22-5-8-24(9-6-22)39-16-13-33/h5-10,18-21,23,26,28-30,33-35H,11-17H2,1-4H3.
What are the key properties of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate?
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate has a molecular weight of 572.70 g/mol, XLogP of 3.82, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 155064425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).