(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane

C10H18O4 — CID 90346827

IUPAC(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCCCOC[C@H]1O[C@H](OC)C2OC21
InChIInChI=1S/C10H18O4/c1-3-4-5-12-6-7-8-9(14-8)10(11-2)13-7/h7-10H,3-6H2,1-2H3/t7-,8?,9?,10+/m1/s1
InChIKeyLOZPENXIVPWWCI-WOOKNIGNSA-N
MW202.25 g/mol
LogP0.94
Rot. Bonds6

About (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane

(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 90346827) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID90346827
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCCCOC[C@H]1O[C@H](OC)C2OC21
InChIInChI=1S/C10H18O4/c1-3-4-5-12-6-7-8-9(14-8)10(11-2)13-7/h7-10H,3-6H2,1-2H3/t7-,8?,9?,10+/m1/s1
InChIKeyLOZPENXIVPWWCI-WOOKNIGNSA-N
XLogP0.94
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
[(1S,2S,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 98058853
[(1R,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 11147798
[(1S,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 124541021
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
2-(ethoxymethyl)-3-methoxyoxirane
CID 140519592
(1R,2R,4R,5S)-2,4-dimethoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 129368437
2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
CID 54506879
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
CID 167593044

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane (CID 90346827) is (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane is CCCCOC[C@H]1O[C@H](OC)C2OC21.
What is the InChIKey of (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is LOZPENXIVPWWCI-WOOKNIGNSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-4-5-12-6-7-8-9(14-8)10(11-2)13-7/h7-10H,3-6H2,1-2H3/t7-,8?,9?,10+/m1/s1.
What are the key properties of (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane?
(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 202.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 90346827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).