(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol

C11H20O5 — CID 140637415

IUPAC(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCCCCO[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C11H20O5/c1-3-4-5-14-10-9(13-2)8(12)7-6-15-11(10)16-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyXMNBFAACURRESD-KAMPLNKDSA-N
MW232.28 g/mol
LogP0.30
Rot. Bonds5

About (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 140637415) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID140637415
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCCCCO[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C11H20O5/c1-3-4-5-14-10-9(13-2)8(12)7-6-15-11(10)16-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyXMNBFAACURRESD-KAMPLNKDSA-N
XLogP0.30
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,5S)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 59011054
(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384631
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
(1R,2R,3R,4S,5S)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 99734634
[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
CID 141343493
(3R,4S,6R)-6-butoxyoxane-3,4-diol
CID 101388444
(3R,3aR,5R,6aR)-5-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 132527848
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 140637415) is (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol is CCCCO[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1OC.
What is the InChIKey of (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is XMNBFAACURRESD-KAMPLNKDSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-4-5-14-10-9(13-2)8(12)7-6-15-11(10)16-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 232.28 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 140637415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).