(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol

C22H40O8 — CID 162245066

IUPAC(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.C[C@H]1[C@H]2OC(C)(C)O[C@H]2OC1(CO)CO
InChIInChI=1S/C12H22O3.C10H18O5/c1-6-12(7-2)8(3)9-10(15-12)14-11(4,5)13-9;1-6-7-8(14-9(2,3)13-7)15-10(6,4-11)5-12/h8-10H,6-7H2,1-5H3;6-8,11-12H,4-5H2,1-3H3/t8-,9+,10-;6-,7+,8-/m00/s1
InChIKeyZXFLQEFQQBCUAH-LCOHTLRASA-N
MW432.55 g/mol
LogP2.54
Rot. Bonds4

About (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol

(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 162245066) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID162245066
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.C[C@H]1[C@H]2OC(C)(C)O[C@H]2OC1(CO)CO
InChIInChI=1S/C12H22O3.C10H18O5/c1-6-12(7-2)8(3)9-10(15-12)14-11(4,5)13-9;1-6-7-8(14-9(2,3)13-7)15-10(6,4-11)5-12/h8-10H,6-7H2,1-5H3;6-8,11-12H,4-5H2,1-3H3/t8-,9+,10-;6-,7+,8-/m00/s1
InChIKeyZXFLQEFQQBCUAH-LCOHTLRASA-N
XLogP2.54
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol (CID 162245066) is (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol is CCC1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.C[C@H]1[C@H]2OC(C)(C)O[C@H]2OC1(CO)CO.
What is the InChIKey of (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is ZXFLQEFQQBCUAH-LCOHTLRASA-N. The full InChI is InChI=1S/C12H22O3.C10H18O5/c1-6-12(7-2)8(3)9-10(15-12)14-11(4,5)13-9;1-6-7-8(14-9(2,3)13-7)15-10(6,4-11)5-12/h8-10H,6-7H2,1-5H3;6-8,11-12H,4-5H2,1-3H3/t8-,9+,10-;6-,7+,8-/m00/s1.
What are the key properties of (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol has a molecular weight of 432.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 162245066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).