(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

C22H29NO3 — CID 10760682

IUPAC(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
SMILESCCC1=NO[C@@H](c2ccccc2)[C@@H]1[C@H]1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C22H29NO3/c1-5-15-18(19(26-23-15)13-9-7-6-8-10-13)20-24-17-12-14-11-16(21(14,2)3)22(17,4)25-20/h6-10,14,16-20H,5,11-12H2,1-4H3/t14-,16-,17+,18-,19+,20+,22-/m1/s1
InChIKeyDSJPQBAPHMZPLB-KBCAXURISA-N
MW355.48 g/mol
LogP4.71
Rot. Bonds3

About (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

(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 (PubChem CID 10760682) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10760682
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(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
SMILESCCC1=NO[C@@H](c2ccccc2)[C@@H]1[C@H]1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C22H29NO3/c1-5-15-18(19(26-23-15)13-9-7-6-8-10-13)20-24-17-12-14-11-16(21(14,2)3)22(17,4)25-20/h6-10,14,16-20H,5,11-12H2,1-4H3/t14-,16-,17+,18-,19+,20+,22-/m1/s1
InChIKeyDSJPQBAPHMZPLB-KBCAXURISA-N
XLogP4.71
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]
CID 11322877
(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
CID 101240775
(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
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
(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
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
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
(5R)-3-methyl-5-[(4R,5R)-3-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-1,4,2-dioxazole
CID 165341529
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=NO[C@@H](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 (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?
The InChIKey is DSJPQBAPHMZPLB-KBCAXURISA-N. The full InChI is InChI=1S/C22H29NO3/c1-5-15-18(19(26-23-15)13-9-7-6-8-10-13)20-24-17-12-14-11-16(21(14,2)3)22(17,4)25-20/h6-10,14,16-20H,5,11-12H2,1-4H3/t14-,16-,17+,18-,19+,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.48 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10760682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).