(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol

C19H27BrO5 — CID 70480036

IUPAC(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol
SMILESCCCC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1Br
InChIInChI=1S/C19H27BrO5/c1-4-5-10-14(21)15-16(17-18(23-15)25-19(2,3)24-17)22-11-12-8-6-7-9-13(12)20/h6-9,14-18,21H,4-5,10-11H2,1-3H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyRYGIOLDAHRKVEA-IGKNDFSCSA-N
MW415.32 g/mol
LogP3.76
Rot. Bonds7

About (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol

(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol (PubChem CID 70480036) has the molecular formula C19H27BrO5 and a molecular weight of 415.32 g/mol. Its IUPAC name is (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol
PubChem CID70480036
Molecular FormulaC19H27BrO5
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol
SMILESCCCC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1Br
InChIInChI=1S/C19H27BrO5/c1-4-5-10-14(21)15-16(17-18(23-15)25-19(2,3)24-17)22-11-12-8-6-7-9-13(12)20/h6-9,14-18,21H,4-5,10-11H2,1-3H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyRYGIOLDAHRKVEA-IGKNDFSCSA-N
XLogP3.76
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 13454063
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 54097873
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 7996788
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943
(1R)-1-[(3aS,5R,6S,6aS)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11877048
(1R)-1-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[dimethyl(phenyl)silyl]ethanol
CID 164671259
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloronaphthalen-1-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 70479409
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11179371
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol
CID 14544167

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol?
The IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol (CID 70480036) is (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol.
What is the SMILES notation for (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol?
The canonical SMILES for (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol is CCCC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1Br.
What is the InChIKey of (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol?
The InChIKey is RYGIOLDAHRKVEA-IGKNDFSCSA-N. The full InChI is InChI=1S/C19H27BrO5/c1-4-5-10-14(21)15-16(17-18(23-15)25-19(2,3)24-17)22-11-12-8-6-7-9-13(12)20/h6-9,14-18,21H,4-5,10-11H2,1-3H3/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol?
(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol has a molecular weight of 415.32 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol is sourced from PubChem (CID 70480036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).