(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one

C18H24O4 — CID 155935002

IUPAC(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
SMILESCC(C)(C)C(=O)C[C@@H]1CC[C@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C18H24O4/c1-16(2,3)15(20)12-14-6-9-18(21-14)11-10-17(22-18)7-4-13(19)5-8-17/h4-5,7-8,14H,6,9-12H2,1-3H3/t14-,18-/m0/s1
InChIKeyWDUGYEIUMOLFPO-KSSFIOAISA-N
MW304.39 g/mol
LogP3.11
Rot. Bonds2

About (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one

(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one (PubChem CID 155935002) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one.

Molecular Properties

Compound Name(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
PubChem CID155935002
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
SMILESCC(C)(C)C(=O)C[C@@H]1CC[C@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C18H24O4/c1-16(2,3)15(20)12-14-6-9-18(21-14)11-10-17(22-18)7-4-13(19)5-8-17/h4-5,7-8,14H,6,9-12H2,1-3H3/t14-,18-/m0/s1
InChIKeyWDUGYEIUMOLFPO-KSSFIOAISA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
The IUPAC name of (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one (CID 155935002) is (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one.
What is the SMILES notation for (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
The canonical SMILES for (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one is CC(C)(C)C(=O)C[C@@H]1CC[C@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
The InChIKey is WDUGYEIUMOLFPO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24O4/c1-16(2,3)15(20)12-14-6-9-18(21-14)11-10-17(22-18)7-4-13(19)5-8-17/h4-5,7-8,14H,6,9-12H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
(3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one has a molecular weight of 304.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(3,3-dimethyl-2-oxobutyl)-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one is sourced from PubChem (CID 155935002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).