(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene

C23H42O4 — CID 10691333

IUPAC(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene
SMILESCC(C)C(C)(C)OC[C@@H]1OC2(C=CCCCC2)O[C@H]1COC(C)(C)C(C)C
InChIInChI=1S/C23H42O4/c1-17(2)21(5,6)24-15-19-20(16-25-22(7,8)18(3)4)27-23(26-19)13-11-9-10-12-14-23/h11,13,17-20H,9-10,12,14-16H2,1-8H3/t19-,20-/m0/s1
InChIKeySITNDOBYMOVKTJ-PMACEKPBSA-N
MW382.59 g/mol
LogP5.50
Rot. Bonds8

About (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene

(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene (PubChem CID 10691333) 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)-1,4-dioxaspiro[4.6]undec-6-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene
PubChem CID10691333
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene
SMILESCC(C)C(C)(C)OC[C@@H]1OC2(C=CCCCC2)O[C@H]1COC(C)(C)C(C)C
InChIInChI=1S/C23H42O4/c1-17(2)21(5,6)24-15-19-20(16-25-22(7,8)18(3)4)27-23(26-19)13-11-9-10-12-14-23/h11,13,17-20H,9-10,12,14-16H2,1-8H3/t19-,20-/m0/s1
InChIKeySITNDOBYMOVKTJ-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

(4S,5S)-4-ethyl-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 70845211
(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)-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
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 10959566
(2R,3R)-2,3-bis(2-methoxypropan-2-yl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 14509799

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene?
The IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene (CID 10691333) is (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene.
What is the SMILES notation for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene?
The canonical SMILES for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene is CC(C)C(C)(C)OC[C@@H]1OC2(C=CCCCC2)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[4.6]undec-6-ene?
The InChIKey is SITNDOBYMOVKTJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H42O4/c1-17(2)21(5,6)24-15-19-20(16-25-22(7,8)18(3)4)27-23(26-19)13-11-9-10-12-14-23/h11,13,17-20H,9-10,12,14-16H2,1-8H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-6-ene?
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-1,4-dioxaspiro[4.6]undec-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)-1,4-dioxaspiro[4.6]undec-6-ene is sourced from PubChem (CID 10691333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).