(3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C21H35NO5 — CID 143558561

IUPAC(3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCC(C)[C@H]1OC[C@@]2([C@@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H](CCO)[C@@]2(C)O
InChIInChI=1S/C21H35NO5/c1-4-8-14(2)19-22-18(25)16(11-12-23)20(3,26)21(22,13-27-19)17(24)15-9-6-5-7-10-15/h6,9,14-17,19,23-24,26H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16-,17+,19-,20-,21+/m1/s1
InChIKeyPAAUNQXQTZOSNI-JWJRSQOVSA-N
MW381.51 g/mol
LogP1.83
Rot. Bonds7

About (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 143558561) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID143558561
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name(3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCC(C)[C@H]1OC[C@@]2([C@@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H](CCO)[C@@]2(C)O
InChIInChI=1S/C21H35NO5/c1-4-8-14(2)19-22-18(25)16(11-12-23)20(3,26)21(22,13-27-19)17(24)15-9-6-5-7-10-15/h6,9,14-17,19,23-24,26H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16-,17+,19-,20-,21+/m1/s1
InChIKeyPAAUNQXQTZOSNI-JWJRSQOVSA-N
XLogP1.83
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 143558561) is (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CCCC(C)[C@H]1OC[C@@]2([C@@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H](CCO)[C@@]2(C)O.
What is the InChIKey of (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is PAAUNQXQTZOSNI-JWJRSQOVSA-N. The full InChI is InChI=1S/C21H35NO5/c1-4-8-14(2)19-22-18(25)16(11-12-23)20(3,26)21(22,13-27-19)17(24)15-9-6-5-7-10-15/h6,9,14-17,19,23-24,26H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16-,17+,19-,20-,21+/m1/s1.
What are the key properties of (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 381.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7R,7aS)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3-pentan-2-yl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 143558561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).