(3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol

C33H62O12 — CID 157399692

IUPAC(3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2.CC1CO[C@@H]2CCO[C@H]12.CCC1(CO)COC(C(C)(C)CO)OC1
InChIInChI=1S/C15H28O6.C11H22O4.C7H12O2/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17;1-4-11(6-13)7-14-9(15-8-11)10(2,3)5-12;1-5-4-9-6-2-3-8-7(5)6/h11-12,16-17H,5-10H2,1-4H3;9,12-13H,4-8H2,1-3H3;5-7H,2-4H2,1H3/t;;5?,6-,7-/m..1/s1
InChIKeyBMZQTVKFICIBSA-PFPFROMNSA-N
MW650.85 g/mol
LogP2.33
Rot. Bonds8

About (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol

(3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol (PubChem CID 157399692) has the molecular formula C33H62O12 and a molecular weight of 650.85 g/mol. Its IUPAC name is (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol
PubChem CID157399692
Molecular FormulaC33H62O12
Molecular Weight650.85 g/mol
Exact Mass650.42
IUPAC Name(3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2.CC1CO[C@@H]2CCO[C@H]12.CCC1(CO)COC(C(C)(C)CO)OC1
InChIInChI=1S/C15H28O6.C11H22O4.C7H12O2/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17;1-4-11(6-13)7-14-9(15-8-11)10(2,3)5-12;1-5-4-9-6-2-3-8-7(5)6/h11-12,16-17H,5-10H2,1-4H3;9,12-13H,4-8H2,1-3H3;5-7H,2-4H2,1H3/t;;5?,6-,7-/m..1/s1
InChIKeyBMZQTVKFICIBSA-PFPFROMNSA-N
XLogP2.33
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol?
The IUPAC name of (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol (CID 157399692) is (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol?
The canonical SMILES for (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol is CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2.CC1CO[C@@H]2CCO[C@H]12.CCC1(CO)COC(C(C)(C)CO)OC1.
What is the InChIKey of (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol?
The InChIKey is BMZQTVKFICIBSA-PFPFROMNSA-N. The full InChI is InChI=1S/C15H28O6.C11H22O4.C7H12O2/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17;1-4-11(6-13)7-14-9(15-8-11)10(2,3)5-12;1-5-4-9-6-2-3-8-7(5)6/h11-12,16-17H,5-10H2,1-4H3;9,12-13H,4-8H2,1-3H3;5-7H,2-4H2,1H3/t;;5?,6-,7-/m..1/s1.
What are the key properties of (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol?
(3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol has a molecular weight of 650.85 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol;2-[3-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 157399692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).