(3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C16H30O3 — CID 139523209

IUPAC(3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCCCCC(C)C[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)C
InChIInChI=1S/C16H30O3/c1-5-6-7-12(4)8-13-9-17-16-14(19-11(2)3)10-18-15(13)16/h11-16H,5-10H2,1-4H3/t12?,13-,14+,15+,16+/m0/s1
InChIKeyITHBUCDHAPQWCC-GJFSAVBPSA-N
MW270.41 g/mol
LogP3.41
Rot. Bonds7

About (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 139523209) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID139523209
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCCCCC(C)C[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)C
InChIInChI=1S/C16H30O3/c1-5-6-7-12(4)8-13-9-17-16-14(19-11(2)3)10-18-15(13)16/h11-16H,5-10H2,1-4H3/t12?,13-,14+,15+,16+/m0/s1
InChIKeyITHBUCDHAPQWCC-GJFSAVBPSA-N
XLogP3.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylhexyl)oxirane
CID 91241308
(3R,3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxy]-3-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 139315328
2-methyltridecylcyclopropane
CID 123424034
(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59336408
(6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 137382626
1-butyl-2-(6-ethyl-2-methyloctyl)cyclopropane
CID 123426508
1-butyl-2-(2-methylpentyl)cyclopropane;ethane;propane
CID 142190190
1,2-dimethyl-3-(2-methylheptyl)cyclobutane
CID 123911286
(3S,3aS,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 13002871
(3S,3aR,6S,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3R,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 159029439
(3R,3aR,6R,6aS)-3,6-diethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 163360489
bis(2-methylhexyl) oxiran-2-ylmethyl phosphate
CID 71330005

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 139523209) is (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is CCCCC(C)C[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)C.
What is the InChIKey of (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is ITHBUCDHAPQWCC-GJFSAVBPSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-6-7-12(4)8-13-9-17-16-14(19-11(2)3)10-18-15(13)16/h11-16H,5-10H2,1-4H3/t12?,13-,14+,15+,16+/m0/s1.
What are the key properties of (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 270.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3-(2-methylhexyl)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 139523209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).