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

C22H40O4 — CID 10785281

IUPAC(2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCCC(C)(CC)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(CC)CC
InChIInChI=1S/C22H40O4/c1-7-20(5,8-2)23-16-18-19(17-24-21(6,9-3)10-4)26-22(25-18)14-12-11-13-15-22/h12,14,18-19H,7-11,13,15-17H2,1-6H3/t18-,19-/m0/s1
InChIKeyLCHQAYFDDPPBLV-OALUTQOASA-N
MW368.56 g/mol
LogP5.40
Rot. Bonds10

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

(2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 10785281) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID10785281
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCCC(C)(CC)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(CC)CC
InChIInChI=1S/C22H40O4/c1-7-20(5,8-2)23-16-18-19(17-24-21(6,9-3)10-4)26-22(25-18)14-12-11-13-15-22/h12,14,18-19H,7-11,13,15-17H2,1-6H3/t18-,19-/m0/s1
InChIKeyLCHQAYFDDPPBLV-OALUTQOASA-N
XLogP5.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.40
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

(3R)-3-methyl-3-[[(2R,6R)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-1,4-dioxaspiro[4.5]decane
CID 25111177
(3R)-3-methyl-3-[[(2R,6S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-1,4-dioxaspiro[4.5]decane
CID 25111178
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran
CID 11393607
(3aS,4S,7aR)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole
CID 21670914
(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15834237
Tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22618971
Tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
CID 22618979
Tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077
Tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate
CID 60016228
(4S,5S)-4-ethyl-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 70845211
Tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate
CID 126565085

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene (CID 10785281) is (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene is CCC(C)(CC)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(CC)CC.
What is the InChIKey of (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is LCHQAYFDDPPBLV-OALUTQOASA-N. The full InChI is InChI=1S/C22H40O4/c1-7-20(5,8-2)23-16-18-19(17-24-21(6,9-3)10-4)26-22(25-18)14-12-11-13-15-22/h12,14,18-19H,7-11,13,15-17H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
(2S,3S)-2,3-bis(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 368.56 g/mol, XLogP of 5.40, 10 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(3-methylpentan-3-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 10785281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).