(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene

C23H42O4 — CID 10738698

IUPAC(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC1=CC2(CCC1)O[C@@H](COC(C)(C)C(C)C)[C@H](COC(C)(C)C(C)C)O2
InChIInChI=1S/C23H42O4/c1-16(2)21(6,7)24-14-19-20(15-25-22(8,9)17(3)4)27-23(26-19)12-10-11-18(5)13-23/h13,16-17,19-20H,10-12,14-15H2,1-9H3/t19-,20-/m0/s1
InChIKeyXBEGYLPTUQPMCS-PMACEKPBSA-N
MW382.59 g/mol
LogP5.50
Rot. Bonds8

About (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene

(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 10738698) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID10738698
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC1=CC2(CCC1)O[C@@H](COC(C)(C)C(C)C)[C@H](COC(C)(C)C(C)C)O2
InChIInChI=1S/C23H42O4/c1-16(2)21(6,7)24-14-19-20(15-25-22(8,9)17(3)4)27-23(26-19)12-10-11-18(5)13-23/h13,16-17,19-20H,10-12,14-15H2,1-9H3/t19-,20-/m0/s1
InChIKeyXBEGYLPTUQPMCS-PMACEKPBSA-N
XLogP5.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.50
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
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1,3-dioxolan-4-yl]-4-methyl-3,6-dihydro-2H-pyran
CID 11162206
(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(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
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 10959566
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran
CID 11244242
(6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran
CID 11313349
(6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-nonyl-2,5-dihydropyran
CID 11461498

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene (CID 10738698) is (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene is CC1=CC2(CCC1)O[C@@H](COC(C)(C)C(C)C)[C@H](COC(C)(C)C(C)C)O2.
What is the InChIKey of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is XBEGYLPTUQPMCS-PMACEKPBSA-N. The full InChI is InChI=1S/C23H42O4/c1-16(2)21(6,7)24-14-19-20(15-25-22(8,9)17(3)4)27-23(26-19)12-10-11-18(5)13-23/h13,16-17,19-20H,10-12,14-15H2,1-9H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene?
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 382.59 g/mol, XLogP of 5.50, 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)-7-methyl-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 10738698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).