(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C18H34N2O6 — CID 10317291

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCN1CCN(CCCCO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H](O)CO)CC1
InChIInChI=1S/C18H34N2O6/c1-18(2)25-16-15(14(13(22)12-21)24-17(16)26-18)23-11-5-4-6-20-9-7-19(3)8-10-20/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyRZQMLTJCPZGGIX-NQNKBUKLSA-N
MW374.48 g/mol
LogP-0.37
Rot. Bonds8

About (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 10317291) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID10317291
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCN1CCN(CCCCO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H](O)CO)CC1
InChIInChI=1S/C18H34N2O6/c1-18(2)25-16-15(14(13(22)12-21)24-17(16)26-18)23-11-5-4-6-20-9-7-19(3)8-10-20/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyRZQMLTJCPZGGIX-NQNKBUKLSA-N
XLogP-0.37
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 10317291) is (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CN1CCN(CCCCO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H](O)CO)CC1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is RZQMLTJCPZGGIX-NQNKBUKLSA-N. The full InChI is InChI=1S/C18H34N2O6/c1-18(2)25-16-15(14(13(22)12-21)24-17(16)26-18)23-11-5-4-6-20-9-7-19(3)8-10-20/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 374.48 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[4-(4-methylpiperazin-1-yl)butoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 10317291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).