(3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran

C13H24O3 — CID 101054701

IUPAC(3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran
SMILESC[C@@H]1CO[C@H]2[C@@H]1C[C@@H](OC(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H24O3/c1-8-7-14-12-9(2)15-11(6-10(8)12)16-13(3,4)5/h8-12H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyPPWWWNJMUFJYON-LZQZFOIKSA-N
MW228.33 g/mol
LogP2.59
Rot. Bonds1

About (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran

(3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran (PubChem CID 101054701) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran.

Molecular Properties

Compound Name(3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran
PubChem CID101054701
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran
SMILESC[C@@H]1CO[C@H]2[C@@H]1C[C@@H](OC(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H24O3/c1-8-7-14-12-9(2)15-11(6-10(8)12)16-13(3,4)5/h8-12H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyPPWWWNJMUFJYON-LZQZFOIKSA-N
XLogP2.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran?
The IUPAC name of (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran (CID 101054701) is (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran.
What is the SMILES notation for (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran?
The canonical SMILES for (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran is C[C@@H]1CO[C@H]2[C@@H]1C[C@@H](OC(C)(C)C)O[C@@H]2C.
What is the InChIKey of (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran?
The InChIKey is PPWWWNJMUFJYON-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H24O3/c1-8-7-14-12-9(2)15-11(6-10(8)12)16-13(3,4)5/h8-12H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran?
(3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran has a molecular weight of 228.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,7R,7aS)-3,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran is sourced from PubChem (CID 101054701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).