(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene

C18H32O4 — CID 10567120

IUPAC(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC(C)(C)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(C)C
InChIInChI=1S/C18H32O4/c1-16(2,3)19-12-14-15(13-20-17(4,5)6)22-18(21-14)10-8-7-9-11-18/h8,10,14-15H,7,9,11-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyFRNDEDIWNWVCOY-GJZGRUSLSA-N
MW312.45 g/mol
LogP3.84
Rot. Bonds4

About (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene

(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 10567120) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID10567120
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC(C)(C)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(C)C
InChIInChI=1S/C18H32O4/c1-16(2,3)19-12-14-15(13-20-17(4,5)6)22-18(21-14)10-8-7-9-11-18/h8,10,14-15H,7,9,11-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyFRNDEDIWNWVCOY-GJZGRUSLSA-N
XLogP3.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.84
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

(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
(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,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 134967156
(3R)-3-[(1R)-1-prop-2-enoxybut-2-enyl]-1,4-dioxaspiro[4.5]decane
CID 135038110
dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate
CID 135083615
Lcgpgdqqgcbliv-uhfffaoysa-
CID 21728965
(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15834237
Tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
CID 22618979
[3-[(2-Methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 22619021
(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine
CID 22851092

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene (CID 10567120) is (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene is CC(C)(C)OC[C@@H]1OC2(C=CCCC2)O[C@H]1COC(C)(C)C.
What is the InChIKey of (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is FRNDEDIWNWVCOY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H32O4/c1-16(2,3)19-12-14-15(13-20-17(4,5)6)22-18(21-14)10-8-7-9-11-18/h8,10,14-15H,7,9,11-13H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene?
(2S,3S)-2,3-bis[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 312.45 g/mol, XLogP of 3.84, 4 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-methylpropan-2-yl)oxymethyl]-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 10567120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).