(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene

C22H40O4 — CID 10959566

IUPAC(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC(C)C(C)(C)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(C)C(C)C
InChIInChI=1S/C22H40O4/c1-16(2)20(5,6)23-14-18-19(15-24-21(7,8)17(3)4)26-22(25-18)12-10-9-11-13-22/h10,12,16-19H,9,11,13-15H2,1-8H3/t18-,19-/m0/s1
InChIKeySIXNQLPHUJKBOE-OALUTQOASA-N
MW368.56 g/mol
LogP5.11
Rot. Bonds8

About (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene

(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 10959566) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID10959566
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC(C)C(C)(C)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(C)C(C)C
InChIInChI=1S/C22H40O4/c1-16(2)20(5,6)23-14-18-19(15-24-21(7,8)17(3)4)26-22(25-18)12-10-9-11-13-22/h10,12,16-19H,9,11,13-15H2,1-8H3/t18-,19-/m0/s1
InChIKeySIXNQLPHUJKBOE-OALUTQOASA-N
XLogP5.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 70845211
2,2,3,3,10,10,11,11-Octamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene
CID 118300374
Tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate
CID 126565085
ethane;2-ethyl-4-[(Z)-5-[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methoxy]-5-methylhept-3-en-2-yl]-2-methyl-1,3-dioxolane
CID 143902439
(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 10567120
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene
CID 10691333
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 10738698
(2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 10785281
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
CID 10809072
(2S,3S)-2,3-bis(2-methylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 10831044
(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10987626

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene (CID 10959566) is (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene is CC(C)C(C)(C)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(C)C(C)C.
What is the InChIKey of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is SIXNQLPHUJKBOE-OALUTQOASA-N. The full InChI is InChI=1S/C22H40O4/c1-16(2)20(5,6)23-14-18-19(15-24-21(7,8)17(3)4)26-22(25-18)12-10-9-11-13-22/h10,12,16-19H,9,11,13-15H2,1-8H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 368.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 10959566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).