(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C16H19NO5 — CID 39353730

IUPAC(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CN=C(c4ccccc4)O3)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H19NO5/c1-16(2)21-13-11(18)12(20-15(13)22-16)10-8-17-14(19-10)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11-,12+,13+,15+/m0/s1
InChIKeyMFKUUZZSFJYMNA-RLPMIEJPSA-N
MW305.33 g/mol
LogP1.07
Rot. Bonds2

About (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 39353730) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID39353730
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CN=C(c4ccccc4)O3)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H19NO5/c1-16(2)21-13-11(18)12(20-15(13)22-16)10-8-17-14(19-10)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11-,12+,13+,15+/m0/s1
InChIKeyMFKUUZZSFJYMNA-RLPMIEJPSA-N
XLogP1.07
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642
(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 101026254
(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
CID 53388266
(4R)-4-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolan-2-one
CID 10634140
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2,2,3,3-tetrakis(trimethylsilyl)-1,4,2,3-dioxadisilinan-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134973654
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 39353730) is (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H]([C@@H]3CN=C(c4ccccc4)O3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is MFKUUZZSFJYMNA-RLPMIEJPSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)21-13-11(18)12(20-15(13)22-16)10-8-17-14(19-10)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11-,12+,13+,15+/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 305.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 39353730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).