[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol

C17H32O6 — CID 102325486

IUPAC[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCCCCOC[C@@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCC
InChIInChI=1S/C17H32O6/c1-5-7-9-19-12-17(11-18)14(20-10-8-6-2)13-15(23-17)22-16(3,4)21-13/h13-15,18H,5-12H2,1-4H3/t13-,14-,15+,17-/m1/s1
InChIKeyBPPSVELWYHGTSC-PNBKFKSVSA-N
MW332.44 g/mol
LogP2.23
Rot. Bonds10

About [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol

[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 102325486) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID102325486
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCCCCOC[C@@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCC
InChIInChI=1S/C17H32O6/c1-5-7-9-19-12-17(11-18)14(20-10-8-6-2)13-15(23-17)22-16(3,4)21-13/h13-15,18H,5-12H2,1-4H3/t13-,14-,15+,17-/m1/s1
InChIKeyBPPSVELWYHGTSC-PNBKFKSVSA-N
XLogP2.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol with MolForge

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Related Compounds

(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 122453429
[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 88576267
(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 88576273
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
[(5S,6R)-2,2-dimethyl-6-phenylmethoxy-5-(prop-2-enoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 134845331
[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59968638
[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-propanoyloxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl propanoate
CID 102325485
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141
[(5R)-4-butoxy-5-(butoxymethyl)-5-ethyloxolan-3-yl] acetate
CID 70985270

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol (CID 102325486) is [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol is CCCCOC[C@@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCC.
What is the InChIKey of [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is BPPSVELWYHGTSC-PNBKFKSVSA-N. The full InChI is InChI=1S/C17H32O6/c1-5-7-9-19-12-17(11-18)14(20-10-8-6-2)13-15(23-17)22-16(3,4)21-13/h13-15,18H,5-12H2,1-4H3/t13-,14-,15+,17-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol has a molecular weight of 332.44 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 102325486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).