(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

C19H28NO3P — CID 157377715

IUPAC(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC[C@H]1O[C@@H](C)CC1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C19H28NO3P/c1-4-16-17(13-14(2)21-16)22-24-20-12-8-11-18(20)19(3,23-24)15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13H2,1-3H3/t14-,16+,17?,18+,19-,24-/m0/s1
InChIKeyBKMXLWZXGFCJAT-ODHXESGISA-N
MW349.41 g/mol
LogP4.60
Rot. Bonds4

About (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 157377715) has the molecular formula C19H28NO3P and a molecular weight of 349.41 g/mol. Its IUPAC name is (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID157377715
Molecular FormulaC19H28NO3P
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC[C@H]1O[C@@H](C)CC1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C19H28NO3P/c1-4-16-17(13-14(2)21-16)22-24-20-12-8-11-18(20)19(3,23-24)15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13H2,1-3H3/t14-,16+,17?,18+,19-,24-/m0/s1
InChIKeyBKMXLWZXGFCJAT-ODHXESGISA-N
XLogP4.60
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 157377715) is (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is CC[C@H]1O[C@@H](C)CC1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.
What is the InChIKey of (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is BKMXLWZXGFCJAT-ODHXESGISA-N. The full InChI is InChI=1S/C19H28NO3P/c1-4-16-17(13-14(2)21-16)22-24-20-12-8-11-18(20)19(3,23-24)15-9-6-5-7-10-15/h5-7,9-10,14,16-18H,4,8,11-13H2,1-3H3/t14-,16+,17?,18+,19-,24-/m0/s1.
What are the key properties of (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 349.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 157377715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).