(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol

C20H29N3O5 — CID 102086588

IUPAC(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol
SMILESCOc1ccc(CO[C@H]2C[C@H](C[C@H](CCO)N=[N+]=[N-])[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C20H29N3O5/c1-20(2)27-18-14(10-15(8-9-24)22-23-21)11-17(19(18)28-20)26-12-13-4-6-16(25-3)7-5-13/h4-7,14-15,17-19,24H,8-12H2,1-3H3/t14-,15-,17-,18+,19-/m0/s1
InChIKeyBFKLSHJWBONHDL-JAQSECSASA-N
MW391.47 g/mol
LogP3.57
Rot. Bonds9

About (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol

(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol (PubChem CID 102086588) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol.

Molecular Properties

Compound Name(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol
PubChem CID102086588
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol
SMILESCOc1ccc(CO[C@H]2C[C@H](C[C@H](CCO)N=[N+]=[N-])[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C20H29N3O5/c1-20(2)27-18-14(10-15(8-9-24)22-23-21)11-17(19(18)28-20)26-12-13-4-6-16(25-3)7-5-13/h4-7,14-15,17-19,24H,8-12H2,1-3H3/t14-,15-,17-,18+,19-/m0/s1
InChIKeyBFKLSHJWBONHDL-JAQSECSASA-N
XLogP3.57
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
CID 15417930
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
[(2R,3R,5S)-3-[(4-methoxyphenyl)methoxy]-5-propyloxolan-2-yl]methanol
CID 102128098
(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498
[(2R,5R)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-5-methyloxolan-2-yl]methanol
CID 53465513
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol
CID 122398675
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171124705

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol?
The IUPAC name of (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol (CID 102086588) is (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol.
What is the SMILES notation for (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol?
The canonical SMILES for (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol is COc1ccc(CO[C@H]2C[C@H](C[C@H](CCO)N=[N+]=[N-])[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol?
The InChIKey is BFKLSHJWBONHDL-JAQSECSASA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2)27-18-14(10-15(8-9-24)22-23-21)11-17(19(18)28-20)26-12-13-4-6-16(25-3)7-5-13/h4-7,14-15,17-19,24H,8-12H2,1-3H3/t14-,15-,17-,18+,19-/m0/s1.
What are the key properties of (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol?
(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol has a molecular weight of 391.47 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol is sourced from PubChem (CID 102086588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).