(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione

C16H23NO4 — CID 134612350

IUPAC(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione
SMILESCCC[C@H]1C(=O)N[C@]2(C(=O)O[C@@H]2[C@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C16H23NO4/c1-3-7-11-13(18)17-16(15(11,2)20)12(21-14(16)19)10-8-5-4-6-9-10/h5,8,10-12,20H,3-4,6-7,9H2,1-2H3,(H,17,18)/t10-,11-,12+,15-,16+/m0/s1
InChIKeyCWZDQBMTMLUNMJ-RWNPNPFLSA-N
MW293.36 g/mol
LogP1.30
Rot. Bonds3

About (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione

(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione (PubChem CID 134612350) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione
PubChem CID134612350
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione
SMILESCCC[C@H]1C(=O)N[C@]2(C(=O)O[C@@H]2[C@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C16H23NO4/c1-3-7-11-13(18)17-16(15(11,2)20)12(21-14(16)19)10-8-5-4-6-9-10/h5,8,10-12,20H,3-4,6-7,9H2,1-2H3,(H,17,18)/t10-,11-,12+,15-,16+/m0/s1
InChIKeyCWZDQBMTMLUNMJ-RWNPNPFLSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
The IUPAC name of (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione (CID 134612350) is (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione.
What is the SMILES notation for (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
The canonical SMILES for (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione is CCC[C@H]1C(=O)N[C@]2(C(=O)O[C@@H]2[C@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
The InChIKey is CWZDQBMTMLUNMJ-RWNPNPFLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-7-11-13(18)17-16(15(11,2)20)12(21-14(16)19)10-8-5-4-6-9-10/h5,8,10-12,20H,3-4,6-7,9H2,1-2H3,(H,17,18)/t10-,11-,12+,15-,16+/m0/s1.
What are the key properties of (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione has a molecular weight of 293.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione is sourced from PubChem (CID 134612350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).