(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C11H18O6 — CID 131036326

IUPAC(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1OCCO1
InChIInChI=1S/C11H18O6/c1-11(2)16-8-6(12-3)7(15-10(8)17-11)9-13-4-5-14-9/h6-10H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1
InChIKeyNTPZZSPBGQLYBW-QHOPCYEYSA-N
MW246.26 g/mol
LogP0.25
Rot. Bonds2

About (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 131036326) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID131036326
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1OCCO1
InChIInChI=1S/C11H18O6/c1-11(2)16-8-6(12-3)7(15-10(8)17-11)9-13-4-5-14-9/h6-10H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1
InChIKeyNTPZZSPBGQLYBW-QHOPCYEYSA-N
XLogP0.25
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione
CID 134917378
4-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3,2-dioxathiolane 2,2-dioxide
CID 15451350
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226
propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
CID 100982029
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212
2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enenitrile
CID 131885735
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 131036326) is (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1OCCO1.
What is the InChIKey of (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is NTPZZSPBGQLYBW-QHOPCYEYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2)16-8-6(12-3)7(15-10(8)17-11)9-13-4-5-14-9/h6-10H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 246.26 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 131036326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).