(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C18H26O6 — CID 10860699

IUPAC(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](CO)O[C@@]2(CCCOCc2ccccc2)O1
InChIInChI=1S/C18H26O6/c1-17(2)23-16-15(20)14(11-19)22-18(16,24-17)9-6-10-21-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,19-20H,6,9-12H2,1-2H3/t14-,15+,16-,18-/m0/s1
InChIKeyKORGZGUSEHZOCY-DFGXFYAUSA-N
MW338.40 g/mol
LogP1.58
Rot. Bonds7

About (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 10860699) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID10860699
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](CO)O[C@@]2(CCCOCc2ccccc2)O1
InChIInChI=1S/C18H26O6/c1-17(2)23-16-15(20)14(11-19)22-18(16,24-17)9-6-10-21-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,19-20H,6,9-12H2,1-2H3/t14-,15+,16-,18-/m0/s1
InChIKeyKORGZGUSEHZOCY-DFGXFYAUSA-N
XLogP1.58
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 45039611
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol
CID 11632192
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
(1S,5S,6S,7S,8R)-3,3-dimethyl-6-phenylmethoxy-2,4,11-trioxatricyclo[5.3.1.01,5]undecan-8-amine
CID 42624749

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 10860699) is (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2[C@H](O)[C@H](CO)O[C@@]2(CCCOCc2ccccc2)O1.
What is the InChIKey of (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is KORGZGUSEHZOCY-DFGXFYAUSA-N. The full InChI is InChI=1S/C18H26O6/c1-17(2)23-16-15(20)14(11-19)22-18(16,24-17)9-6-10-21-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,19-20H,6,9-12H2,1-2H3/t14-,15+,16-,18-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 338.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10860699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).