(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

C16H25NO3 — CID 134889180

IUPAC(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESCC1=C[C@H](C)[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H](C)C1
InChIInChI=1S/C16H25NO3/c1-9(2)13-8-20-16(19)17(13)15(18)14-11(4)6-10(3)7-12(14)5/h6,9,11-14H,7-8H2,1-5H3/t11-,12-,13+,14-/m0/s1
InChIKeyLYMYDSWDZRWOJE-FQUUOJAGSA-N
MW279.38 g/mol
LogP3.23
Rot. Bonds2

About (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 134889180) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
PubChem CID134889180
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESCC1=C[C@H](C)[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H](C)C1
InChIInChI=1S/C16H25NO3/c1-9(2)13-8-20-16(19)17(13)15(18)14-11(4)6-10(3)7-12(14)5/h6,9,11-14H,7-8H2,1-5H3/t11-,12-,13+,14-/m0/s1
InChIKeyLYMYDSWDZRWOJE-FQUUOJAGSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (CID 134889180) is (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is CC1=C[C@H](C)[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H](C)C1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is LYMYDSWDZRWOJE-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H25NO3/c1-9(2)13-8-20-16(19)17(13)15(18)14-11(4)6-10(3)7-12(14)5/h6,9,11-14H,7-8H2,1-5H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 279.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134889180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).