(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione

C17H25NO4 — CID 143558519

IUPAC(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione
SMILESCCCC1C[C@]2(C)OC(=O)C2([C@H](O)C2C=CCCC2)NC1=O
InChIInChI=1S/C17H25NO4/c1-3-7-12-10-16(2)17(15(21)22-16,18-14(12)20)13(19)11-8-5-4-6-9-11/h5,8,11-13,19H,3-4,6-7,9-10H2,1-2H3,(H,18,20)/t11?,12?,13-,16+,17?/m1/s1
InChIKeyBIHVIGJZNNPVHH-LGKJTXGJSA-N
MW307.39 g/mol
LogP1.69
Rot. Bonds4

About (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione

(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione (PubChem CID 143558519) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione.

Molecular Properties

Compound Name(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione
PubChem CID143558519
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione
SMILESCCCC1C[C@]2(C)OC(=O)C2([C@H](O)C2C=CCCC2)NC1=O
InChIInChI=1S/C17H25NO4/c1-3-7-12-10-16(2)17(15(21)22-16,18-14(12)20)13(19)11-8-5-4-6-9-11/h5,8,11-13,19H,3-4,6-7,9-10H2,1-2H3,(H,18,20)/t11?,12?,13-,16+,17?/m1/s1
InChIKeyBIHVIGJZNNPVHH-LGKJTXGJSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.69
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 (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?
The IUPAC name of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione (CID 143558519) is (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione.
What is the SMILES notation for (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?
The canonical SMILES for (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione is CCCC1C[C@]2(C)OC(=O)C2([C@H](O)C2C=CCCC2)NC1=O.
What is the InChIKey of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?
The InChIKey is BIHVIGJZNNPVHH-LGKJTXGJSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-7-12-10-16(2)17(15(21)22-16,18-14(12)20)13(19)11-8-5-4-6-9-11/h5,8,11-13,19H,3-4,6-7,9-10H2,1-2H3,(H,18,20)/t11?,12?,13-,16+,17?/m1/s1.
What are the key properties of (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione?
(6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione has a molecular weight of 307.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(R)-cyclohex-2-en-1-yl(hydroxy)methyl]-6-methyl-4-propyl-7-oxa-2-azabicyclo[4.2.0]octane-3,8-dione is sourced from PubChem (CID 143558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).