(1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol

C19H27BrO6 — CID 70479882

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
SMILESCCC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(Br)cc1OC
InChIInChI=1S/C19H27BrO6/c1-5-6-13(21)15-16(17-18(24-15)26-19(2,3)25-17)23-10-11-7-8-12(20)9-14(11)22-4/h7-9,13,15-18,21H,5-6,10H2,1-4H3/t13-,15-,16+,17-,18-/m1/s1
InChIKeyKCIDKSLOXZMVBR-SOVHRIKKSA-N
MW431.32 g/mol
LogP3.38
Rot. Bonds7

About (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol

(1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol (PubChem CID 70479882) has the molecular formula C19H27BrO6 and a molecular weight of 431.32 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
PubChem CID70479882
Molecular FormulaC19H27BrO6
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
SMILESCCC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(Br)cc1OC
InChIInChI=1S/C19H27BrO6/c1-5-6-13(21)15-16(17-18(24-15)26-19(2,3)25-17)23-10-11-7-8-12(20)9-14(11)22-4/h7-9,13,15-18,21H,5-6,10H2,1-4H3/t13-,15-,16+,17-,18-/m1/s1
InChIKeyKCIDKSLOXZMVBR-SOVHRIKKSA-N
XLogP3.38
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol (CID 70479882) is (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol is CCC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(Br)cc1OC.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol?
The InChIKey is KCIDKSLOXZMVBR-SOVHRIKKSA-N. The full InChI is InChI=1S/C19H27BrO6/c1-5-6-13(21)15-16(17-18(24-15)26-19(2,3)25-17)23-10-11-7-8-12(20)9-14(11)22-4/h7-9,13,15-18,21H,5-6,10H2,1-4H3/t13-,15-,16+,17-,18-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol?
(1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol has a molecular weight of 431.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-6-[(4-bromo-2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol is sourced from PubChem (CID 70479882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).