(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol

C18H25ClO5 — CID 54267074

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESCc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H](C)O)c(Cl)c1C
InChIInChI=1S/C18H25ClO5/c1-9-6-7-12(13(19)10(9)2)8-21-15-14(11(3)20)22-17-16(15)23-18(4,5)24-17/h6-7,11,14-17,20H,8H2,1-5H3/t11-,14-,15+,16-,17-/m1/s1
InChIKeyRHNASEQAORRRIC-ZQOQDGPXSA-N
MW356.85 g/mol
LogP3.10
Rot. Bonds4

About (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol

(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol (PubChem CID 54267074) has the molecular formula C18H25ClO5 and a molecular weight of 356.85 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
PubChem CID54267074
Molecular FormulaC18H25ClO5
Molecular Weight356.85 g/mol
Exact Mass356.14
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESCc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H](C)O)c(Cl)c1C
InChIInChI=1S/C18H25ClO5/c1-9-6-7-12(13(19)10(9)2)8-21-15-14(11(3)20)22-17-16(15)23-18(4,5)24-17/h6-7,11,14-17,20H,8H2,1-5H3/t11-,14-,15+,16-,17-/m1/s1
InChIKeyRHNASEQAORRRIC-ZQOQDGPXSA-N
XLogP3.10
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol with MolForge

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Related Compounds

(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-[(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
(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]ethanol
CID 54473641
(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
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825519
(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
(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
(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
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
(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-(4-chlorophenyl)sulfanylethanol
CID 72713911

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol (CID 54267074) is (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol is Cc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H](C)O)c(Cl)c1C.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The InChIKey is RHNASEQAORRRIC-ZQOQDGPXSA-N. The full InChI is InChI=1S/C18H25ClO5/c1-9-6-7-12(13(19)10(9)2)8-21-15-14(11(3)20)22-17-16(15)23-18(4,5)24-17/h6-7,11,14-17,20H,8H2,1-5H3/t11-,14-,15+,16-,17-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol has a molecular weight of 356.85 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chloro-3,4-dimethylphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol is sourced from PubChem (CID 54267074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).