(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene

C22H40O4 — CID 10809072

IUPAC(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
SMILESCC1=CCCC12O[C@@H](COC(C)(C)C(C)C)[C@H](COC(C)(C)C(C)C)O2
InChIInChI=1S/C22H40O4/c1-15(2)20(6,7)23-13-18-19(14-24-21(8,9)16(3)4)26-22(25-18)12-10-11-17(22)5/h11,15-16,18-19H,10,12-14H2,1-9H3/t18-,19-/m0/s1
InChIKeyXVMXZVZPNGWPDC-OALUTQOASA-N
MW368.56 g/mol
LogP5.11
Rot. Bonds8

About (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene

(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene (PubChem CID 10809072) 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)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
PubChem CID10809072
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
SMILESCC1=CCCC12O[C@@H](COC(C)(C)C(C)C)[C@H](COC(C)(C)C(C)C)O2
InChIInChI=1S/C22H40O4/c1-15(2)20(6,7)23-13-18-19(14-24-21(8,9)16(3)4)26-22(25-18)12-10-11-17(22)5/h11,15-16,18-19H,10,12-14H2,1-9H3/t18-,19-/m0/s1
InChIKeyXVMXZVZPNGWPDC-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

(4S,5S)-4-ethyl-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 70845211
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-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
(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
CID 14566980
(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene
CID 102574887
(8R,9R)-9-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene
CID 102574888

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The IUPAC name of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene (CID 10809072) is (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene.
What is the SMILES notation for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The canonical SMILES for (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene is CC1=CCCC12O[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)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The InChIKey is XVMXZVZPNGWPDC-OALUTQOASA-N. The full InChI is InChI=1S/C22H40O4/c1-15(2)20(6,7)23-13-18-19(14-24-21(8,9)16(3)4)26-22(25-18)12-10-11-17(22)5/h11,15-16,18-19H,10,12-14H2,1-9H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
(2S,3S)-2,3-bis(2,3-dimethylbutan-2-yloxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-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)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene is sourced from PubChem (CID 10809072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).