(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol

C19H28O7 — CID 175677140

IUPAC(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol
SMILESCO[C@@H]1O[C@H]([C@@H](CCO)OCOCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H28O7/c1-19(2)25-16-15(24-18(21-3)17(16)26-19)14(9-10-20)23-12-22-11-13-7-5-4-6-8-13/h4-8,14-18,20H,9-12H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyPDWDGBVIIAPZSY-DUQPFJRNSA-N
MW368.43 g/mol
LogP1.82
Rot. Bonds9

About (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol

(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol (PubChem CID 175677140) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol
PubChem CID175677140
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol
SMILESCO[C@@H]1O[C@H]([C@@H](CCO)OCOCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H28O7/c1-19(2)25-16-15(24-18(21-3)17(16)26-19)14(9-10-20)23-12-22-11-13-7-5-4-6-8-13/h4-8,14-18,20H,9-12H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyPDWDGBVIIAPZSY-DUQPFJRNSA-N
XLogP1.82
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
(1R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 100964347
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
N-[(1R)-1-[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 101074511
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
(3S)-4-[(4S,6S)-6-[[(4S,6R)-6-[(2R)-4-hydroxy-2-(phenylmethoxymethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-1-ol
CID 11585531
benzyl N-[(R)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(furan-2-yl)methyl]carbamate
CID 10716146
(1R)-1-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-[dimethyl(phenyl)silyl]ethanol
CID 101117871
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol?
The IUPAC name of (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol (CID 175677140) is (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol.
What is the SMILES notation for (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol?
The canonical SMILES for (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol is CO[C@@H]1O[C@H]([C@@H](CCO)OCOCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol?
The InChIKey is PDWDGBVIIAPZSY-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H28O7/c1-19(2)25-16-15(24-18(21-3)17(16)26-19)14(9-10-20)23-12-22-11-13-7-5-4-6-8-13/h4-8,14-18,20H,9-12H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol?
(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol has a molecular weight of 368.43 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol is sourced from PubChem (CID 175677140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).