[(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol

C14H26O4 — CID 101151419

IUPAC[(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol
SMILESCO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1[C@@H](CO)CC[C@@H]2C(C)C
InChIInChI=1S/C14H26O4/c1-8(2)10-6-5-9(7-15)11-12(10)14(17-4)18-13(11)16-3/h8-15H,5-7H2,1-4H3/t9-,10-,11+,12-,13+,14-/m1/s1
InChIKeyYQHGIYCIQYCMBB-IKKURHKOSA-N
MW258.36 g/mol
LogP1.87
Rot. Bonds4

About [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol

[(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol (PubChem CID 101151419) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol
PubChem CID101151419
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol
SMILESCO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1[C@@H](CO)CC[C@@H]2C(C)C
InChIInChI=1S/C14H26O4/c1-8(2)10-6-5-9(7-15)11-12(10)14(17-4)18-13(11)16-3/h8-15H,5-7H2,1-4H3/t9-,10-,11+,12-,13+,14-/m1/s1
InChIKeyYQHGIYCIQYCMBB-IKKURHKOSA-N
XLogP1.87
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol 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-methoxy-6-methyl-3-propan-2-yloxane
CID 118067032
[(2R,3R)-2-methoxyoxolan-3-yl]methanol
CID 130877552
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
[(2S,3S,5R,6R)-3-(hydroxymethyl)-5,6-dimethoxy-1,4-dioxan-2-yl]methanol
CID 166639551
2-(hydroxymethyl)-6-methoxy-5-propan-2-yloxane-3,4-diol
CID 134313664
ethane;hydroxylamine;molecular hydrogen;[(1S,2S)-2-propan-2-ylcyclopropyl]methanol
CID 177330552
[(2S,3S,4R,5R,6S)-3,4,5-trimethyl-6-propan-2-yloxan-2-yl]methanol
CID 59651572
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-3,4,5-triol
CID 139767332
[(3aR,4S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol
CID 134233370
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101377944
[(2S,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]methanol
CID 70296573
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol?
The IUPAC name of [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol (CID 101151419) is [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol.
What is the SMILES notation for [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol?
The canonical SMILES for [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol is CO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1[C@@H](CO)CC[C@@H]2C(C)C.
What is the InChIKey of [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol?
The InChIKey is YQHGIYCIQYCMBB-IKKURHKOSA-N. The full InChI is InChI=1S/C14H26O4/c1-8(2)10-6-5-9(7-15)11-12(10)14(17-4)18-13(11)16-3/h8-15H,5-7H2,1-4H3/t9-,10-,11+,12-,13+,14-/m1/s1.
What are the key properties of [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol?
[(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol has a molecular weight of 258.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,4S,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl]methanol is sourced from PubChem (CID 101151419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).