(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole

C21H27NO3 — CID 10497433

IUPAC(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1ON=C(c2ccccc2)[C@@H]1[C@H]1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C21H27NO3/c1-12-17(18(22-25-12)13-8-6-5-7-9-13)19-23-16-11-14-10-15(20(14,2)3)21(16,4)24-19/h5-9,12,14-17,19H,10-11H2,1-4H3/t12-,14-,15-,16+,17-,19+,21-/m1/s1
InChIKeyPQDYYTONNLVNFY-JPKZWTKPSA-N
MW341.45 g/mol
LogP3.99
Rot. Bonds2

About (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole

(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 10497433) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID10497433
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1ON=C(c2ccccc2)[C@@H]1[C@H]1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C21H27NO3/c1-12-17(18(22-25-12)13-8-6-5-7-9-13)19-23-16-11-14-10-15(20(14,2)3)21(16,4)24-19/h5-9,12,14-17,19H,10-11H2,1-4H3/t12-,14-,15-,16+,17-,19+,21-/m1/s1
InChIKeyPQDYYTONNLVNFY-JPKZWTKPSA-N
XLogP3.99
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole with MolForge

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Related Compounds

(4R,5R)-3-ethyl-5-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
CID 10760682
5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl chloride
CID 135001550
(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073343
(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
CID 10544061
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
(4R,5S)-5-(fluoromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102340044
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane
CID 101017720
(1R,5S,6R,7S)-6,7-dichloro-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 23270346

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole (CID 10497433) is (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole is C[C@H]1ON=C(c2ccccc2)[C@@H]1[C@H]1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.
What is the InChIKey of (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is PQDYYTONNLVNFY-JPKZWTKPSA-N. The full InChI is InChI=1S/C21H27NO3/c1-12-17(18(22-25-12)13-8-6-5-7-9-13)19-23-16-11-14-10-15(20(14,2)3)21(16,4)24-19/h5-9,12,14-17,19H,10-11H2,1-4H3/t12-,14-,15-,16+,17-,19+,21-/m1/s1.
What are the key properties of (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole?
(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 341.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10497433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).