2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one

C29H44O8 — CID 72803728

IUPAC2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCCC(=O)C(C)C1OC2(OC(O)(C(C)c3oc(CC)c(C)c(=O)c3C)C(C)C(O)C2C)C(C)C(=O)C1C
InChIInChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3
InChIKeyLEPZJIOTHLJGCD-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.83
Rot. Bonds6

About 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one

2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one (PubChem CID 72803728) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID72803728
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCCC(=O)C(C)C1OC2(OC(O)(C(C)c3oc(CC)c(C)c(=O)c3C)C(C)C(O)C2C)C(C)C(=O)C1C
InChIInChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3
InChIKeyLEPZJIOTHLJGCD-UHFFFAOYSA-N
XLogP3.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one?
The IUPAC name of 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one (CID 72803728) is 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one.
What is the SMILES notation for 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one?
The canonical SMILES for 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one is CCC(=O)C(C)C1OC2(OC(O)(C(C)c3oc(CC)c(C)c(=O)c3C)C(C)C(O)C2C)C(C)C(=O)C1C.
What is the InChIKey of 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one?
The InChIKey is LEPZJIOTHLJGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3.
What are the key properties of 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one?
2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one has a molecular weight of 520.66 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-1,7-dioxaspiro[5.5]undecan-10-one is sourced from PubChem (CID 72803728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).